NP-MRD: Showing NP-Card for leccinine A (major rotational isomer) (NP0040610)

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Record Information

Version

1.0

Created at

2021-06-20 22:43:45 UTC

Updated at

2021-06-30 00:14:37 UTC

NP-MRD ID

NP0040610

Secondary Accession Numbers

None

Natural Product Identification

Common Name

leccinine A (major rotational isomer)

Provided By

JEOL Database JEOL Logo

Description

Ethyl 2-[N-(2-phenylethyl)formamido]acetate belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids. leccinine A (major rotational isomer) is found in Leccinum extremiorientale. It was first documented in 2011 (Choi, J.-H., et al.). Based on a literature review very few articles have been published on ethyl 2-[N-(2-phenylethyl)formamido]acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100433D          

 34 34  0  0  0  0            999 V2000
   -2.6520    0.6895    4.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0448   -0.3325    3.7542 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1476   -0.2004    2.6463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3698   -1.0827    1.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2876   -1.8964    1.6096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3658   -0.9285    0.4898 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3381    0.0949    0.6914 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8432   -0.2518    1.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1210   -1.3726    1.7202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6233    1.4778    0.3174 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3500    1.7727   -1.1637 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1215    1.7836   -1.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8872    2.9409   -1.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2529    2.9427   -1.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8661    1.7889   -2.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1145    0.6326   -2.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7484    0.6290   -1.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6192    0.5290    5.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7016    1.7030    4.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3114    0.6289    5.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0720   -0.1454    3.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9696   -1.3417    4.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8762   -1.9001    0.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9176   -0.6868   -0.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5439    0.5936    1.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0248    2.1449    0.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6772    1.6757    0.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7721    2.7539   -1.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8699    1.0492   -1.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260    3.8503   -0.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8400    3.8444   -1.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9301    1.7898   -2.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5930   -0.2693   -2.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1790   -0.2856   -2.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  7  1  0  0  0  0
 17 12  2  0  0  0  0
  7  6  1  0  0  0  0
 15 16  2  0  0  0  0
  7  8  1  0  0  0  0
 12 13  1  0  0  0  0
  8 25  1  0  0  0  0
 13 14  2  0  0  0  0
  8  9  2  0  0  0  0
 14 15  1  0  0  0  0
  6  4  1  0  0  0  0
 12 11  1  0  0  0  0
  4  3  1  0  0  0  0
 16 17  1  0  0  0  0
  3  2  1  0  0  0  0
 11 10  1  0  0  0  0
  2  1  1  0  0  0  0
  4  5  2  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 13 30  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
M  END

     RDKit          3D

 34 34  0  0  0  0  0  0  0  0999 V2000
   -2.6520    0.6895    4.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0448   -0.3325    3.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1476   -0.2004    2.6463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3698   -1.0827    1.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2876   -1.8964    1.6096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3658   -0.9285    0.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3381    0.0949    0.6914 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8432   -0.2518    1.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1210   -1.3726    1.7202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6233    1.4778    0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3500    1.7727   -1.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1215    1.7836   -1.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8872    2.9409   -1.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2529    2.9427   -1.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8661    1.7889   -2.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1145    0.6326   -2.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7484    0.6290   -1.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6192    0.5290    5.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7016    1.7030    4.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3114    0.6289    5.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0720   -0.1454    3.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9696   -1.3417    4.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8762   -1.9001    0.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9176   -0.6868   -0.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5439    0.5936    1.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0248    2.1449    0.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6772    1.6757    0.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7721    2.7539   -1.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8699    1.0492   -1.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260    3.8503   -0.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8400    3.8444   -1.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9301    1.7898   -2.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5930   -0.2693   -2.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1790   -0.2856   -2.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  7  1  0
 17 12  2  0
  7  6  1  0
 15 16  2  0
  7  8  1  0
 12 13  1  0
  8 25  1  0
 13 14  2  0
  8  9  2  0
 14 15  1  0
  6  4  1  0
 12 11  1  0
  4  3  1  0
 16 17  1  0
  3  2  1  0
 11 10  1  0
  2  1  1  0
  4  5  2  0
 14 31  1  0
 15 32  1  0
 16 33  1  0
 17 34  1  0
 13 30  1  0
 11 28  1  0
 11 29  1  0
 10 26  1  0
 10 27  1  0
  6 23  1  0
  6 24  1  0
  2 21  1  0
  2 22  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
M  END


  Mrv1652306212100433D          

 34 34  0  0  0  0            999 V2000
   -2.6520    0.6895    4.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0448   -0.3325    3.7542 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1476   -0.2004    2.6463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3698   -1.0827    1.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2876   -1.8964    1.6096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3658   -0.9285    0.4898 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3381    0.0949    0.6914 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8432   -0.2518    1.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1210   -1.3726    1.7202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6233    1.4778    0.3174 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3500    1.7727   -1.1637 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1215    1.7836   -1.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8872    2.9409   -1.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2529    2.9427   -1.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8661    1.7889   -2.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1145    0.6326   -2.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7484    0.6290   -1.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6192    0.5290    5.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7016    1.7030    4.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3114    0.6289    5.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0720   -0.1454    3.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9696   -1.3417    4.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8762   -1.9001    0.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9176   -0.6868   -0.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5439    0.5936    1.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0248    2.1449    0.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6772    1.6757    0.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7721    2.7539   -1.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8699    1.0492   -1.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260    3.8503   -0.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8400    3.8444   -1.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9301    1.7898   -2.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5930   -0.2693   -2.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1790   -0.2856   -2.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  7  1  0  0  0  0
 17 12  2  0  0  0  0
  7  6  1  0  0  0  0
 15 16  2  0  0  0  0
  7  8  1  0  0  0  0
 12 13  1  0  0  0  0
  8 25  1  0  0  0  0
 13 14  2  0  0  0  0
  8  9  2  0  0  0  0
 14 15  1  0  0  0  0
  6  4  1  0  0  0  0
 12 11  1  0  0  0  0
  4  3  1  0  0  0  0
 16 17  1  0  0  0  0
  3  2  1  0  0  0  0
 11 10  1  0  0  0  0
  2  1  1  0  0  0  0
  4  5  2  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 13 30  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0040610

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H17NO3/c1-2-17-13(16)10-14(11-15)9-8-12-6-4-3-5-7-12/h3-7,11H,2,8-10H2,1H3

> <INCHI_KEY>
OCMAQKPZJLTPRJ-UHFFFAOYSA-N

> <FORMULA>
C13H17NO3

> <MOLECULAR_WEIGHT>
235.283

> <EXACT_MASS>
235.120843411

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
25.022817948012506

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 2-[N-(2-phenylethyl)formamido]acetate

> <ALOGPS_LOGP>
1.53

> <JCHEM_LOGP>
1.362184736666666

> <ALOGPS_LOGS>
-2.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6703136109981465

> <JCHEM_POLAR_SURFACE_AREA>
46.61

> <JCHEM_REFRACTIVITY>
64.73870000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl [N-(2-phenylethyl)formamido]acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 34 34  0  0  0  0  0  0  0  0999 V2000
   -2.6520    0.6895    4.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0448   -0.3325    3.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1476   -0.2004    2.6463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3698   -1.0827    1.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2876   -1.8964    1.6096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3658   -0.9285    0.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3381    0.0949    0.6914 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8432   -0.2518    1.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1210   -1.3726    1.7202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6233    1.4778    0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3500    1.7727   -1.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1215    1.7836   -1.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8872    2.9409   -1.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2529    2.9427   -1.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8661    1.7889   -2.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1145    0.6326   -2.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7484    0.6290   -1.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6192    0.5290    5.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7016    1.7030    4.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3114    0.6289    5.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0720   -0.1454    3.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9696   -1.3417    4.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8762   -1.9001    0.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9176   -0.6868   -0.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5439    0.5936    1.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0248    2.1449    0.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6772    1.6757    0.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7721    2.7539   -1.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8699    1.0492   -1.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260    3.8503   -0.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8400    3.8444   -1.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9301    1.7898   -2.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5930   -0.2693   -2.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1790   -0.2856   -2.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  7  1  0
 17 12  2  0
  7  6  1  0
 15 16  2  0
  7  8  1  0
 12 13  1  0
  8 25  1  0
 13 14  2  0
  8  9  2  0
 14 15  1  0
  6  4  1  0
 12 11  1  0
  4  3  1  0
 16 17  1  0
  3  2  1  0
 11 10  1  0
  2  1  1  0
  4  5  2  0
 14 31  1  0
 15 32  1  0
 16 33  1  0
 17 34  1  0
 13 30  1  0
 11 28  1  0
 11 29  1  0
 10 26  1  0
 10 27  1  0
  6 23  1  0
  6 24  1  0
  2 21  1  0
  2 22  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.652   0.690   4.803  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.045  -0.333   3.754  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.148  -0.200   2.646  0.00  0.00           O+0
HETATM    4  C   UNK     0      -2.370  -1.083   1.632  0.00  0.00           C+0
HETATM    5  O   UNK     0      -3.288  -1.896   1.610  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.366  -0.929   0.490  0.00  0.00           C+0
HETATM    7  N   UNK     0      -0.338   0.095   0.691  0.00  0.00           N+0
HETATM    8  C   UNK     0       0.843  -0.252   1.313  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.121  -1.373   1.720  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.623   1.478   0.317  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.350   1.773  -1.164  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.121   1.784  -1.502  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.887   2.941  -1.304  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.253   2.943  -1.591  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.866   1.789  -2.075  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.115   0.633  -2.274  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.748   0.629  -1.989  0.00  0.00           C+0
HETATM   18  H   UNK     0      -1.619   0.529   5.130  0.00  0.00           H+0
HETATM   19  H   UNK     0      -2.702   1.703   4.391  0.00  0.00           H+0
HETATM   20  H   UNK     0      -3.311   0.629   5.673  0.00  0.00           H+0
HETATM   21  H   UNK     0      -4.072  -0.145   3.422  0.00  0.00           H+0
HETATM   22  H   UNK     0      -2.970  -1.342   4.174  0.00  0.00           H+0
HETATM   23  H   UNK     0      -0.876  -1.900   0.362  0.00  0.00           H+0
HETATM   24  H   UNK     0      -1.918  -0.687  -0.424  0.00  0.00           H+0
HETATM   25  H   UNK     0       1.544   0.594   1.416  0.00  0.00           H+0
HETATM   26  H   UNK     0      -0.025   2.145   0.950  0.00  0.00           H+0
HETATM   27  H   UNK     0      -1.677   1.676   0.544  0.00  0.00           H+0
HETATM   28  H   UNK     0      -0.772   2.754  -1.416  0.00  0.00           H+0
HETATM   29  H   UNK     0      -0.870   1.049  -1.804  0.00  0.00           H+0
HETATM   30  H   UNK     0       1.426   3.850  -0.925  0.00  0.00           H+0
HETATM   31  H   UNK     0       3.840   3.844  -1.437  0.00  0.00           H+0
HETATM   32  H   UNK     0       4.930   1.790  -2.297  0.00  0.00           H+0
HETATM   33  H   UNK     0       3.593  -0.269  -2.647  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.179  -0.286  -2.142  0.00  0.00           H+0
CONECT    1    2   18   19   20                                             
CONECT    2    3    1   21   22                                             
CONECT    3    4    2                                                       
CONECT    4    6    3    5                                                  
CONECT    5    4                                                            
CONECT    6    7    4   23   24                                             
CONECT    7   10    6    8                                                  
CONECT    8    7   25    9                                                  
CONECT    9    8                                                            
CONECT   10    7   11   26   27                                             
CONECT   11   12   10   28   29                                             
CONECT   12   17   13   11                                                  
CONECT   13   12   14   30                                                  
CONECT   14   13   15   31                                                  
CONECT   15   16   14   32                                                  
CONECT   16   15   17   33                                                  
CONECT   17   12   16   34                                                  
CONECT   18    1                                                            
CONECT   19    1                                                            
CONECT   20    1                                                            
CONECT   21    2                                                            
CONECT   22    2                                                            
CONECT   23    6                                                            
CONECT   24    6                                                            
CONECT   25    8                                                            
CONECT   26   10                                                            
CONECT   27   10                                                            
CONECT   28   11                                                            
CONECT   29   11                                                            
CONECT   30   13                                                            
CONECT   31   14                                                            
CONECT   32   15                                                            
CONECT   33   16                                                            
CONECT   34   17                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   68    0
END

RDKit          3D

34 34  0  0  0  0  0  0  0  0999 V2000
   -2.6520    0.6895    4.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0448   -0.3325    3.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1476   -0.2004    2.6463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3698   -1.0827    1.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2876   -1.8964    1.6096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3658   -0.9285    0.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3381    0.0949    0.6914 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8432   -0.2518    1.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1210   -1.3726    1.7202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6233    1.4778    0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3500    1.7727   -1.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1215    1.7836   -1.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8872    2.9409   -1.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2529    2.9427   -1.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8661    1.7889   -2.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1145    0.6326   -2.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7484    0.6290   -1.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6192    0.5290    5.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7016    1.7030    4.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3114    0.6289    5.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0720   -0.1454    3.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9696   -1.3417    4.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8762   -1.9001    0.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9176   -0.6868   -0.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5439    0.5936    1.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0248    2.1449    0.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6772    1.6757    0.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7721    2.7539   -1.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8699    1.0492   -1.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260    3.8503   -0.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8400    3.8444   -1.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9301    1.7898   -2.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5930   -0.2693   -2.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1790   -0.2856   -2.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  7  1  0
 17 12  2  0
  7  6  1  0
 15 16  2  0
  7  8  1  0
 12 13  1  0
  8 25  1  0
 13 14  2  0
  8  9  2  0
 14 15  1  0
  6  4  1  0
 12 11  1  0
  4  3  1  0
 16 17  1  0
  3  2  1  0
 11 10  1  0
  2  1  1  0
  4  5  2  0
 14 31  1  0
 15 32  1  0
 16 33  1  0
 17 34  1  0
 13 30  1  0
 11 28  1  0
 11 29  1  0
 10 26  1  0
 10 27  1  0
  6 23  1  0
  6 24  1  0
  2 21  1  0
  2 22  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
M  END

View in JSmol

Synonyms

Value	Source
Ethyl 2-[N-(2-phenylethyl)formamido]acetic acid	Generator

Chemical Formula

C₁₃H₁₇NO₃

Average Mass

235.2830 Da

Monoisotopic Mass

235.12084 Da

IUPAC Name

ethyl 2-[N-(2-phenylethyl)formamido]acetate

Traditional Name

ethyl [N-(2-phenylethyl)formamido]acetate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C13H17NO3/c1-2-17-13(16)10-14(11-15)9-8-12-6-4-3-5-7-12/h3-7,11H,2,8-10H2,1H3

InChI Key

OCMAQKPZJLTPRJ-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Leccinum extremiorientale	JEOL database	Choi, J.-H., et al, Tetrahedron, 67, 6649 (2011)

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
Monocyclic benzene moiety
Benzenoid
Tertiary carboxylic acid amide
Carboxamide group
Carboxylic acid ester
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Carbonyl group
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	1.53	ALOGPS
logP	1.36	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Basic)	-1.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	46.61 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	64.74 m³·mol⁻¹	ChemAxon
Polarizability	25.02 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28288929

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54590635

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Choi, J.-H., et al. (2011). Choi, J.-H., et al, Tetrahedron, 67, 6649 (2011). Tetrahedron.

Showing NP-Card for leccinine A (major rotational isomer) (NP0040610)

MOL for NP0040610 (leccinine A (major rotational isomer))

3D MOL for NP0040610 (leccinine A (major rotational isomer))

3D SDF for NP0040610 (leccinine A (major rotational isomer))

3D-SDF for NP0040610 (leccinine A (major rotational isomer))

PDB for NP0040610 (leccinine A (major rotational isomer))

3D PDB for NP0040610 (leccinine A (major rotational isomer))

SMILES for NP0040610 (leccinine A (major rotational isomer))

INCHI for NP0040610 (leccinine A (major rotational isomer))

Structure for NP0040610 (leccinine A (major rotational isomer))

3D Structure for NP0040610 (leccinine A (major rotational isomer))