NP-MRD: Showing NP-Card for n-[(5s,6r,7s,10s)-7-isopropyl-2,10-dimethylspiro[4.5]dec-1-en-6-yl]-2-[(2-methoxy-2-oxoethyl)(methyl)amino]ethanimidic acid (NP0242200)

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Record Information

Version

2.0

Created at

2022-09-07 02:27:45 UTC

Updated at

2022-09-07 02:27:45 UTC

NP-MRD ID

NP0242200

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[(5s,6r,7s,10s)-7-isopropyl-2,10-dimethylspiro[4.5]dec-1-en-6-yl]-2-[(2-methoxy-2-oxoethyl)(methyl)amino]ethanimidic acid

Description

Exigurin belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids. n-[(5s,6r,7s,10s)-7-isopropyl-2,10-dimethylspiro[4.5]dec-1-en-6-yl]-2-[(2-methoxy-2-oxoethyl)(methyl)amino]ethanimidic acid was first documented in 2020 (PMID: 31903473). Based on a literature review very few articles have been published on Exigurin.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072204272D          

 26 27  0  0  1  0            999 V2000
    5.5062    1.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2206    1.5113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9351    1.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9351    2.7488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6496    1.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3641    1.9238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3641    2.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0785    1.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7930    1.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7930    2.7488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5075    1.5113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2219    1.9238    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2219    2.7488    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5075    3.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5075    3.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6870    3.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9364    3.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6509    2.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6509    1.9238    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3653    1.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9364    1.5113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6038    1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3489    0.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8338   -0.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5239    0.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2690    1.0264    0.0000 C   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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  4  0  0  0
  9 11  2  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
M  END

     RDKit          3D

 62 63  0  0  0  0  0  0  0  0999 V2000
    6.5966    1.7301   -0.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4574    0.9154   -0.5749 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2493   -0.2606   -1.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1288   -0.5766   -2.1291 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0752   -1.1508   -1.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2386   -0.5705   -0.0657 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8891   -0.6389    1.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9210   -1.1730   -0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0635   -0.5460    0.9632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5143   -0.6108    2.3123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0324    0.0528    0.8212 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125    0.3268   -0.3557 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0863    1.7725   -0.4491 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6873    2.5951    0.7518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3145    2.2583    2.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0325    4.0603    0.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4469    2.1541   -0.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5374    1.3155   -0.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2453   -0.0857   -0.8880 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4320   -0.9328   -0.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9587   -0.6358   -0.3534 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6520   -1.8412   -1.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9239   -2.9666   -0.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6921   -4.3102   -1.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4716   -2.7265    0.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1683   -1.2779    1.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4475    2.7232   -0.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6990    1.8675   -1.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5286    1.2401   -0.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4730   -1.0778   -2.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4103   -2.1682   -0.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6489    0.2949    1.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5953   -1.5050    1.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0110   -0.6312    1.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4945   -1.0220   -1.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0079   -2.2775    0.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4988    0.2617    2.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1728    0.0204   -1.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3892    2.2094   -1.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4196    2.5905    0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5058    1.2199    2.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3058    2.7922    2.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7117    2.6768    2.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0844    4.2832    0.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086    4.6632    1.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7555    4.3495   -0.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6098    3.2213   -0.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4408    1.8997   -2.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6618    1.3990    0.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4967    1.6171   -0.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1487   -0.0096   -1.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3772   -1.9485   -1.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3136   -0.4470   -1.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7176   -0.9867    0.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2321   -1.7177   -2.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4499   -5.0669   -0.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6108   -4.6666   -1.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8932   -4.2497   -1.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8883   -3.4033    1.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5181   -3.0176    0.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2387   -1.2500    1.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9434   -0.7614    1.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 13 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 26  1  0
 26 25  1  0
 25 23  1  0
 23 24  1  0
 23 22  2  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 21 12  1  0
 21 22  1  6
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  5 31  1  0
  7 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
 10 37  1  0
 12 38  1  6
 13 39  1  6
 17 47  1  0
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 26 61  1  0
 26 62  1  0
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 24 58  1  0
 22 55  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 16 46  1  0
M  END


  Mrv1652309072204272D          

 26 27  0  0  1  0            999 V2000
    5.5062    1.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2206    1.5113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9351    1.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9351    2.7488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6496    1.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3641    1.9238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3641    2.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0785    1.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7930    1.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7930    2.7488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5075    1.5113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2219    1.9238    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2219    2.7488    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5075    3.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5075    3.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6870    3.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9364    3.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6509    2.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6509    1.9238    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3653    1.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9364    1.5113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6038    1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3489    0.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8338   -0.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5239    0.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2690    1.0264    0.0000 C   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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  4  0  0  0
  9 11  2  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0242200

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)CN(C)CC(O)=N[C@@H]1[C@@H](CC[C@H](C)[C@]11CCC(C)=C1)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C21H36N2O3/c1-14(2)17-8-7-16(4)21(10-9-15(3)11-21)20(17)22-18(24)12-23(5)13-19(25)26-6/h11,14,16-17,20H,7-10,12-13H2,1-6H3,(H,22,24)/t16-,17-,20+,21+/m0/s1

> <INCHI_KEY>
JWROISLFQFHVRT-ZCLUNYJNSA-N

> <FORMULA>
C21H36N2O3

> <MOLECULAR_WEIGHT>
364.53

> <EXACT_MASS>
364.272593027

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
42.66111296593733

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(5S,6R,7S,10S)-2,10-dimethyl-7-(propan-2-yl)spiro[4.5]dec-1-en-6-yl]-2-[(2-methoxy-2-oxoethyl)(methyl)amino]ethanimidic acid

> <JCHEM_LOGP>
3.2443136501042407

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.731533175977232

> <JCHEM_PKA_STRONGEST_BASIC>
3.836053878044219

> <JCHEM_POLAR_SURFACE_AREA>
62.129999999999995

> <JCHEM_REFRACTIVITY>
105.0191

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-[(5S,6R,7S,10S)-7-isopropyl-2,10-dimethylspiro[4.5]dec-1-en-6-yl]-2-[(2-methoxy-2-oxoethyl)(methyl)amino]ethanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      10.278   3.591   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      11.612   2.821   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      12.946   3.591   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      12.946   5.131   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      14.279   2.821   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      15.613   3.591   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      15.613   5.131   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.947   2.821   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.280   3.591   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      18.280   5.131   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0      19.614   2.821   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      20.948   3.591   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.948   5.131   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      19.614   5.901   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      19.614   7.441   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.082   6.062   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.281   5.901   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      23.615   5.131   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      23.615   3.591   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      24.949   2.821   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      22.281   2.821   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      23.527   1.916   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      23.051   0.451   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      23.956  -0.795   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      21.511   0.451   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      21.035   1.916   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   21                                                  
CONECT   13   12   14   17                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   13   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   12   22   26                                             
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   21                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₃₆N₂O₃

Average Mass

364.5300 Da

Monoisotopic Mass

364.27259 Da

IUPAC Name

N-[(5S,6R,7S,10S)-2,10-dimethyl-7-(propan-2-yl)spiro[4.5]dec-1-en-6-yl]-2-[(2-methoxy-2-oxoethyl)(methyl)amino]ethanimidic acid

Traditional Name

N-[(5S,6R,7S,10S)-7-isopropyl-2,10-dimethylspiro[4.5]dec-1-en-6-yl]-2-[(2-methoxy-2-oxoethyl)(methyl)amino]ethanimidic acid

CAS Registry Number

Not Available

SMILES

COC(=O)CN(C)CC(O)=N[C@@H]1[C@@H](CC[C@H](C)[C@]11CCC(C)=C1)C(C)C

InChI Identifier

InChI=1S/C21H36N2O3/c1-14(2)17-8-7-16(4)21(10-9-15(3)11-21)20(17)22-18(24)12-23(5)13-19(25)26-6/h11,14,16-17,20H,7-10,12-13H2,1-6H3,(H,22,24)/t16-,17-,20+,21+/m0/s1

InChI Key

JWROISLFQFHVRT-ZCLUNYJNSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acid esters

Alternative Parents

Substituents

Alpha-amino acid ester
Alpha-amino acid amide
Monoterpenoid
P-menthane monoterpenoid
Methyl ester
Carboxamide group
Carboxylic acid ester
Secondary carboxylic acid amide
Tertiary amine
Tertiary aliphatic amine
Monocarboxylic acid or derivatives
Organonitrogen compound
Organic oxide
Organic nitrogen compound
Organooxygen compound
Organic oxygen compound
Amine
Carbonyl group
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	3.24	ChemAxon
pKa (Strongest Acidic)	5.73	ChemAxon
pKa (Strongest Basic)	3.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	62.13 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	105.02 m³·mol⁻¹	ChemAxon
Polarizability	42.66 Å³	ChemAxon
Number of Rings	2	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9297196

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11122067

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Hosokawa S, Nakanishi K, Udagawa Y, Maeda M, Sato S, Nakano K, Masuda T, Ichikawa Y: Total synthesis of exigurin: the Ugi reaction in a hypothetical biosynthesis of natural products. Org Biomol Chem. 2020 Jan 28;18(4):687-693. doi: 10.1039/c9ob02249j. Epub 2020 Jan 6. [PubMed:31903473 ]
LOTUS database [Link]

Showing NP-Card for n-[(5s,6r,7s,10s)-7-isopropyl-2,10-dimethylspiro[4.5]dec-1-en-6-yl]-2-[(2-methoxy-2-oxoethyl)(methyl)amino]ethanimidic acid (NP0242200)

MOL for NP0242200 (n-[(5s,6r,7s,10s)-7-isopropyl-2,10-dimethylspiro[4.5]dec-1-en-6-yl]-2-[(2-methoxy-2-oxoethyl)(methyl)amino]ethanimidic acid)

3D MOL for NP0242200 (n-[(5s,6r,7s,10s)-7-isopropyl-2,10-dimethylspiro[4.5]dec-1-en-6-yl]-2-[(2-methoxy-2-oxoethyl)(methyl)amino]ethanimidic acid)

3D SDF for NP0242200 (n-[(5s,6r,7s,10s)-7-isopropyl-2,10-dimethylspiro[4.5]dec-1-en-6-yl]-2-[(2-methoxy-2-oxoethyl)(methyl)amino]ethanimidic acid)

3D-SDF for NP0242200 (n-[(5s,6r,7s,10s)-7-isopropyl-2,10-dimethylspiro[4.5]dec-1-en-6-yl]-2-[(2-methoxy-2-oxoethyl)(methyl)amino]ethanimidic acid)

PDB for NP0242200 (n-[(5s,6r,7s,10s)-7-isopropyl-2,10-dimethylspiro[4.5]dec-1-en-6-yl]-2-[(2-methoxy-2-oxoethyl)(methyl)amino]ethanimidic acid)

3D PDB for NP0242200 (n-[(5s,6r,7s,10s)-7-isopropyl-2,10-dimethylspiro[4.5]dec-1-en-6-yl]-2-[(2-methoxy-2-oxoethyl)(methyl)amino]ethanimidic acid)

SMILES for NP0242200 (n-[(5s,6r,7s,10s)-7-isopropyl-2,10-dimethylspiro[4.5]dec-1-en-6-yl]-2-[(2-methoxy-2-oxoethyl)(methyl)amino]ethanimidic acid)

INCHI for NP0242200 (n-[(5s,6r,7s,10s)-7-isopropyl-2,10-dimethylspiro[4.5]dec-1-en-6-yl]-2-[(2-methoxy-2-oxoethyl)(methyl)amino]ethanimidic acid)

Structure for NP0242200 (n-[(5s,6r,7s,10s)-7-isopropyl-2,10-dimethylspiro[4.5]dec-1-en-6-yl]-2-[(2-methoxy-2-oxoethyl)(methyl)amino]ethanimidic acid)

3D Structure for NP0242200 (n-[(5s,6r,7s,10s)-7-isopropyl-2,10-dimethylspiro[4.5]dec-1-en-6-yl]-2-[(2-methoxy-2-oxoethyl)(methyl)amino]ethanimidic acid)