NP-MRD: Showing NP-Card for Sporovexin C (NP0001622)

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Record Information

Version

2.0

Created at

2020-09-23 01:59:00 UTC

Updated at

2021-08-10 02:55:46 UTC

NP-MRD ID

NP0001622

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Sporovexin C

Provided By

NPAtlas

Description

4-{4-[(2-Carboxyethyl)carbamoyl]phenoxy}-2-methylbutanoic acid belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom. Sporovexin C is found in Sporormiella vexans. Based on a literature review very few articles have been published on 4-{4-[(2-carboxyethyl)carbamoyl]phenoxy}-2-methylbutanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117443D          

 41 41  0  0  0  0            999 V2000
    3.8097    0.9361   -1.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7555    0.2004   -0.1414 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1212   -0.4035    1.0902 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5017    0.6250    1.9709 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4763    1.3149    1.3774 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2752    0.8451    0.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4078    1.7631    0.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8301    1.3836   -0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3020    0.1095    0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6324   -0.3127   -0.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8628   -1.5555   -0.5608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6075    0.6716   -0.6665 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9214    0.2598   -1.1137 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5573   -0.5865   -0.0419 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9064   -0.9922   -0.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3060   -0.6179   -1.6300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6894   -1.7726    0.2896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4517   -0.8029    0.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7957   -0.4332    1.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4464   -0.9056   -0.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3499   -2.1044   -0.5168 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2231   -0.6044   -1.9750 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3136    1.2093   -2.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9174    0.3253   -1.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4440    1.8947   -0.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5041    0.9512    0.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9617   -0.9436    1.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4814   -1.2144    0.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1950    0.0871    2.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3028    1.3469    2.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7042    2.7989    0.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4679    2.1312   -0.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3768    1.6880   -0.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8741   -0.3008   -2.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5627    1.1496   -1.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6548    0.0674    0.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9783   -1.4951    0.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6185   -1.5711    0.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8114   -1.8167    0.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4126   -1.1970    1.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0121    0.0020   -1.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  2  0  0  0  0
  2 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 19  6  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2 26  1  1  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END

     RDKit          3D

 41 41  0  0  0  0  0  0  0  0999 V2000
    3.8097    0.9361   -1.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7555    0.2004   -0.1414 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1212   -0.4035    1.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5017    0.6250    1.9709 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4763    1.3149    1.3774 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2752    0.8451    0.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4078    1.7631    0.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8301    1.3836   -0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3020    0.1095    0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6324   -0.3127   -0.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8628   -1.5555   -0.5608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6075    0.6716   -0.6665 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9214    0.2598   -1.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5573   -0.5865   -0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9064   -0.9922   -0.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3060   -0.6179   -1.6300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6894   -1.7726    0.2896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4517   -0.8029    0.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7957   -0.4332    1.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4464   -0.9056   -0.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3499   -2.1044   -0.5168 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2231   -0.6044   -1.9750 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3136    1.2093   -2.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9174    0.3253   -1.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4440    1.8947   -0.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5041    0.9512    0.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9617   -0.9436    1.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4814   -1.2144    0.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1950    0.0871    2.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3028    1.3469    2.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7042    2.7989    0.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4679    2.1312   -0.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3768    1.6880   -0.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8741   -0.3008   -2.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5627    1.1496   -1.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6548    0.0674    0.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9783   -1.4951    0.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6185   -1.5711    0.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8114   -1.8167    0.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4126   -1.1970    1.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0121    0.0020   -1.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
  9 18  1  0
 18 19  2  0
  2 20  1  0
 20 21  2  0
 20 22  1  0
 19  6  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  1
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  7 31  1  0
  8 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
 22 41  1  0
M  END


  Mrv1652306242117443D          

 41 41  0  0  0  0            999 V2000
    3.8097    0.9361   -1.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7555    0.2004   -0.1414 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1212   -0.4035    1.0902 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5017    0.6250    1.9709 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4763    1.3149    1.3774 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2752    0.8451    0.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4078    1.7631    0.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8301    1.3836   -0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3020    0.1095    0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6324   -0.3127   -0.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8628   -1.5555   -0.5608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6075    0.6716   -0.6665 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9214    0.2598   -1.1137 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5573   -0.5865   -0.0419 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9064   -0.9922   -0.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3060   -0.6179   -1.6300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6894   -1.7726    0.2896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4517   -0.8029    0.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7957   -0.4332    1.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4464   -0.9056   -0.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3499   -2.1044   -0.5168 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2231   -0.6044   -1.9750 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3136    1.2093   -2.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9174    0.3253   -1.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4440    1.8947   -0.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5041    0.9512    0.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9617   -0.9436    1.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4814   -1.2144    0.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1950    0.0871    2.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3028    1.3469    2.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7042    2.7989    0.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4679    2.1312   -0.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3768    1.6880   -0.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8741   -0.3008   -2.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5627    1.1496   -1.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6548    0.0674    0.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9783   -1.4951    0.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6185   -1.5711    0.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8114   -1.8167    0.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4126   -1.1970    1.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0121    0.0020   -1.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  2  0  0  0  0
  2 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 19  6  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2 26  1  1  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0001622

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])N([H])C(=O)C1=C([H])C([H])=C(OC([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])C([H])([H])[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C15H19NO6/c1-10(15(20)21)7-9-22-12-4-2-11(3-5-12)14(19)16-8-6-13(17)18/h2-5,10H,6-9H2,1H3,(H,16,19)(H,17,18)(H,20,21)/t10-/m0/s1

> <INCHI_KEY>
AQYVBRADYQRCEE-UHFFFAOYSA-N

> <FORMULA>
C15H19NO6

> <MOLECULAR_WEIGHT>
309.318

> <EXACT_MASS>
309.121237336

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
31.665238336303396

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-4-{4-[(2-carboxyethyl)carbamoyl]phenoxy}-2-methylbutanoic acid

> <ALOGPS_LOGP>
1.20

> <JCHEM_LOGP>
1.1515304830000002

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.161023883861598

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5089740865871932

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7242412671078616

> <JCHEM_POLAR_SURFACE_AREA>
112.92999999999999

> <JCHEM_REFRACTIVITY>
77.3938

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-4-{4-[(2-carboxyethyl)carbamoyl]phenoxy}-2-methylbutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 41 41  0  0  0  0  0  0  0  0999 V2000
    3.8097    0.9361   -1.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7555    0.2004   -0.1414 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1212   -0.4035    1.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5017    0.6250    1.9709 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4763    1.3149    1.3774 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2752    0.8451    0.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4078    1.7631    0.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8301    1.3836   -0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3020    0.1095    0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6324   -0.3127   -0.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8628   -1.5555   -0.5608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6075    0.6716   -0.6665 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9214    0.2598   -1.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5573   -0.5865   -0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9064   -0.9922   -0.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3060   -0.6179   -1.6300 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4517   -0.8029    0.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7957   -0.4332    1.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4464   -0.9056   -0.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3499   -2.1044   -0.5168 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2231   -0.6044   -1.9750 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4814   -1.2144    0.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1950    0.0871    2.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3028    1.3469    2.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7042    2.7989    0.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8741   -0.3008   -2.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5627    1.1496   -1.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9783   -1.4951    0.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6185   -1.5711    0.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4126   -1.1970    1.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0121    0.0020   -1.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
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  2 20  1  0
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 19  6  1  0
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 14 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
 22 41  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       3.810   0.936  -1.024  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.755   0.200  -0.141  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.121  -0.404   1.090  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.502   0.625   1.971  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.476   1.315   1.377  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.275   0.845   0.976  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.408   1.763   0.355  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.830   1.384  -0.084  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.302   0.110   0.049  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.632  -0.313  -0.410  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.863  -1.556  -0.561  0.00  0.00           O+0
HETATM   12  N   UNK     0      -3.607   0.672  -0.667  0.00  0.00           N+0
HETATM   13  C   UNK     0      -4.921   0.260  -1.114  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.557  -0.587  -0.042  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.906  -0.992  -0.513  0.00  0.00           C+0
HETATM   16  O   UNK     0      -7.306  -0.618  -1.630  0.00  0.00           O+0
HETATM   17  O   UNK     0      -7.689  -1.773   0.290  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.452  -0.803   0.662  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.796  -0.433   1.108  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.446  -0.906  -0.870  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.350  -2.104  -0.517  0.00  0.00           O+0
HETATM   22  O   UNK     0       6.223  -0.604  -1.975  0.00  0.00           O+0
HETATM   23  H   UNK     0       4.314   1.209  -2.010  0.00  0.00           H+0
HETATM   24  H   UNK     0       2.917   0.325  -1.289  0.00  0.00           H+0
HETATM   25  H   UNK     0       3.444   1.895  -0.619  0.00  0.00           H+0
HETATM   26  H   UNK     0       5.504   0.951   0.222  0.00  0.00           H+0
HETATM   27  H   UNK     0       4.962  -0.944   1.653  0.00  0.00           H+0
HETATM   28  H   UNK     0       3.481  -1.214   0.748  0.00  0.00           H+0
HETATM   29  H   UNK     0       3.195   0.087   2.911  0.00  0.00           H+0
HETATM   30  H   UNK     0       4.303   1.347   2.311  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.704   2.799   0.209  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.468   2.131  -0.567  0.00  0.00           H+0
HETATM   33  H   UNK     0      -3.377   1.688  -0.528  0.00  0.00           H+0
HETATM   34  H   UNK     0      -4.874  -0.301  -2.076  0.00  0.00           H+0
HETATM   35  H   UNK     0      -5.563   1.150  -1.334  0.00  0.00           H+0
HETATM   36  H   UNK     0      -5.655   0.067   0.872  0.00  0.00           H+0
HETATM   37  H   UNK     0      -4.978  -1.495   0.184  0.00  0.00           H+0
HETATM   38  H   UNK     0      -8.618  -1.571   0.587  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.811  -1.817   0.775  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.413  -1.197   1.607  0.00  0.00           H+0
HETATM   41  H   UNK     0       7.012   0.002  -1.988  0.00  0.00           H+0
CONECT    1    2   23   24   25                                             
CONECT    2    1    3   20   26                                             
CONECT    3    2    4   27   28                                             
CONECT    4    3    5   29   30                                             
CONECT    5    4    6                                                       
CONECT    6    5    7   19                                                  
CONECT    7    6    8   31                                                  
CONECT    8    7    9   32                                                  
CONECT    9    8   10   18                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   33                                                  
CONECT   13   12   14   34   35                                             
CONECT   14   13   15   36   37                                             
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   38                                                       
CONECT   18    9   19   39                                                  
CONECT   19   18    6   40                                                  
CONECT   20    2   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   41                                                       
CONECT   23    1                                                            
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    2                                                            
CONECT   27    3                                                            
CONECT   28    3                                                            
CONECT   29    4                                                            
CONECT   30    4                                                            
CONECT   31    7                                                            
CONECT   32    8                                                            
CONECT   33   12                                                            
CONECT   34   13                                                            
CONECT   35   13                                                            
CONECT   36   14                                                            
CONECT   37   14                                                            
CONECT   38   17                                                            
CONECT   39   18                                                            
CONECT   40   19                                                            
CONECT   41   22                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   82    0
END

RDKit          3D

41 41  0  0  0  0  0  0  0  0999 V2000
    3.8097    0.9361   -1.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7555    0.2004   -0.1414 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1212   -0.4035    1.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5017    0.6250    1.9709 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4763    1.3149    1.3774 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2752    0.8451    0.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4078    1.7631    0.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8301    1.3836   -0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3020    0.1095    0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6324   -0.3127   -0.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8628   -1.5555   -0.5608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6075    0.6716   -0.6665 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9214    0.2598   -1.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5573   -0.5865   -0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9064   -0.9922   -0.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3060   -0.6179   -1.6300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6894   -1.7726    0.2896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4517   -0.8029    0.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7957   -0.4332    1.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4464   -0.9056   -0.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3499   -2.1044   -0.5168 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2231   -0.6044   -1.9750 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3136    1.2093   -2.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9174    0.3253   -1.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4440    1.8947   -0.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5041    0.9512    0.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9617   -0.9436    1.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4814   -1.2144    0.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1950    0.0871    2.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3028    1.3469    2.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7042    2.7989    0.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4679    2.1312   -0.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3768    1.6880   -0.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8741   -0.3008   -2.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5627    1.1496   -1.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6548    0.0674    0.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9783   -1.4951    0.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6185   -1.5711    0.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8114   -1.8167    0.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4126   -1.1970    1.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0121    0.0020   -1.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
  9 18  1  0
 18 19  2  0
  2 20  1  0
 20 21  2  0
 20 22  1  0
 19  6  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  1
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  7 31  1  0
  8 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
 22 41  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
4-{4-[(2-carboxyethyl)carbamoyl]phenoxy}-2-methylbutanoate	Generator

Chemical Formula

C₁₅H₁₉NO₆

Average Mass

309.3180 Da

Monoisotopic Mass

309.12124 Da

IUPAC Name

(2S)-4-{4-[(2-carboxyethyl)carbamoyl]phenoxy}-2-methylbutanoic acid

Traditional Name

(2S)-4-{4-[(2-carboxyethyl)carbamoyl]phenoxy}-2-methylbutanoic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C([H])([H])C([H])([H])N([H])C(=O)C1=C([H])C([H])=C(OC([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])C([H])([H])[H])C([H])=C1[H]

InChI Identifier

InChI=1S/C15H19NO6/c1-10(15(20)21)7-9-22-12-4-2-11(3-5-12)14(19)16-8-6-13(17)18/h2-5,10H,6-9H2,1H3,(H,16,19)(H,17,18)(H,20,21)/t10-/m0/s1

InChI Key

AQYVBRADYQRCEE-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Sporormiella vexans	NPAtlas	10217738

Species Where Detected

Species Name	Source	Reference
Sporormiella vexans JS306	KNApSAcK Database	22123792

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Beta amino acids and derivatives

Alternative Parents

Substituents

Beta amino acid or derivatives
Benzamide
Benzoic acid or derivatives
Phenoxy compound
Benzoyl
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Benzenoid
Carboxamide group
Secondary carboxylic acid amide
Ether
Carboxylic acid
Organonitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Organooxygen compound
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.2	ALOGPS
logP	1.15	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	3.51	ChemAxon
pKa (Strongest Basic)	-0.72	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	112.93 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	77.39 m³·mol⁻¹	ChemAxon
Polarizability	31.67 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA014277

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

417691

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

475769

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Sporovexin C (NP0001622)

MOL for NP0001622 (Sporovexin C)

3D MOL for NP0001622 (Sporovexin C)

3D SDF for NP0001622 (Sporovexin C)

3D-SDF for NP0001622 (Sporovexin C)

PDB for NP0001622 (Sporovexin C)

3D PDB for NP0001622 (Sporovexin C)

SMILES for NP0001622 (Sporovexin C)

INCHI for NP0001622 (Sporovexin C)

Structure for NP0001622 (Sporovexin C)

3D Structure for NP0001622 (Sporovexin C)