NP-MRD: Showing NP-Card for n-[1-methoxy-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)prop-2-enimidic acid (NP0185296)

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Record Information

Version

2.0

Created at

2022-09-04 00:40:01 UTC

Updated at

2022-09-04 00:40:02 UTC

NP-MRD ID

NP0185296

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[1-methoxy-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)prop-2-enimidic acid

Description

N-[1-methoxy-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)prop-2-enimidic acid belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. n-[1-methoxy-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)prop-2-enimidic acid is found in Dalbergia melanoxylon. N-[1-methoxy-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)prop-2-enimidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171517502D          

 27 28  0  0  0  0            999 V2000
    1.0164   -4.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -4.2355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -6.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -7.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -7.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -6.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461   -6.3789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -5.6645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -4.2355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414   -4.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664   -4.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789   -3.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2039   -3.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164   -4.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4414   -4.2355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539   -3.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2039   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789   -4.9500    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
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
  7 14  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 18 16  1  4  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 20 27  1  0  0  0  0
M  END

     RDKit          3D

 50 51  0  0  0  0  0  0  0  0999 V2000
    2.4744   -5.9754    2.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5969   -4.7644    1.4746 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6477   -3.7636    1.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6273   -3.9298    2.2051 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7650   -2.5011    0.7253 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0515   -1.8498    1.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3202   -0.5742    0.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0324   -0.5114   -0.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2971    0.6784   -1.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8157    1.8309   -0.7491 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0448    3.0729   -1.3524 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7822    3.0923   -2.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0896    1.8011    0.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8506    0.5907    1.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6144   -1.6813    0.9678 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2042   -1.2773   -0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0919   -1.6472   -1.2933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3906   -0.4421    0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1400   -0.0746   -0.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3444    0.7641   -0.8238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0754    1.1017   -1.9468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1957    1.8806   -1.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5997    2.3328   -0.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7245    3.1096   -0.5524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3127    3.6728    0.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8931    2.0099    0.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7600    1.2217    0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8410   -6.7208    1.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5180   -6.3445    2.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0662   -5.7215    3.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8269   -2.7030   -0.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8598   -2.6100    1.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0127   -1.7115    2.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4218   -1.4137   -1.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8570    0.7437   -2.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2942    2.4020   -3.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    4.1098   -2.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7844    2.6627   -2.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7058    2.7030    0.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2735    0.5883    1.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3303   -1.3513    1.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6360   -0.1334    1.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8837   -0.3957   -1.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7678    0.7521   -2.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7790    2.1508   -2.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6457    3.8105    1.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7775    4.6439    0.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1603    3.0077    0.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2120    2.3670    1.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2342    0.9967    1.3225 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
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  2  0
  5 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  2  0
 14  7  1  0
 27 20  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  5 31  1  6
  6 32  1  0
  6 33  1  0
  8 34  1  0
  9 35  1  0
 12 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 18 42  1  0
 19 43  1  0
 21 44  1  0
 22 45  1  0
 25 46  1  0
 25 47  1  0
 25 48  1  0
 26 49  1  0
 27 50  1  0
M  END


  Mrv1533004171517502D          

 27 28  0  0  0  0            999 V2000
    1.0164   -4.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -4.2355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -6.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -7.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -7.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -6.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461   -6.3789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -5.6645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -4.2355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414   -4.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664   -4.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789   -3.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2039   -3.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164   -4.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4414   -4.2355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539   -3.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2039   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789   -4.9500    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
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
  7 14  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 18 16  1  4  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 20 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0185296

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C(CC1=CC=C(OC)C=C1)NC(=O)C=CC1=CC=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H23NO5/c1-25-17-9-4-15(5-10-17)8-13-20(23)22-19(21(24)27-3)14-16-6-11-18(26-2)12-7-16/h4-13,19H,14H2,1-3H3,(H,22,23)

> <INCHI_KEY>
UYBDSERUMXMVGO-UHFFFAOYSA-N

> <FORMULA>
C21H23NO5

> <MOLECULAR_WEIGHT>
369.417

> <EXACT_MASS>
369.157622845

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
39.81631519260303

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 3-(4-methoxyphenyl)-2-[3-(4-methoxyphenyl)prop-2-enamido]propanoate

> <ALOGPS_LOGP>
3.28

> <JCHEM_LOGP>
3.086445155

> <ALOGPS_LOGS>
-5.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.594711919571267

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6927014575619775

> <JCHEM_POLAR_SURFACE_AREA>
73.86

> <JCHEM_REFRACTIVITY>
102.67180000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.78e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 3-(4-methoxyphenyl)-2-[3-(4-methoxyphenyl)prop-2-enamido]propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       1.897  -7.906   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.207  -9.240   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.977  -7.906   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.977 -10.574   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.207 -11.907   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667 -11.907   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.897 -13.241   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.357 -13.241   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.413 -11.907   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.953 -11.907   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.723 -10.574   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.357 -10.574   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.897 -10.574   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       6.517 -10.574   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       7.287  -9.240   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.517  -7.906   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       8.827  -9.240   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.597  -7.906   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.137  -7.906   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.907  -6.573   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.447  -6.573   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.217  -7.906   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      15.757  -7.906   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      16.527  -6.573   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.447  -9.240   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.907  -9.240   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   15                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   14                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   10   14                                                       
CONECT   14   13    7                                                       
CONECT   15    5   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   27                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   27                                                       
CONECT   27   26   20                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

View in JSmol

Synonyms

Value	Source
N-[1-Methoxy-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)prop-2-enimidate	Generator

Chemical Formula

C₂₁H₂₃NO₅

Average Mass

369.4170 Da

Monoisotopic Mass

369.15762 Da

IUPAC Name

methyl 3-(4-methoxyphenyl)-2-[3-(4-methoxyphenyl)prop-2-enamido]propanoate

Traditional Name

methyl 3-(4-methoxyphenyl)-2-[3-(4-methoxyphenyl)prop-2-enamido]propanoate

CAS Registry Number

Not Available

SMILES

COC(=O)C(CC1=CC=C(OC)C=C1)NC(=O)C=CC1=CC=C(OC)C=C1

InChI Identifier

InChI=1S/C21H23NO5/c1-25-17-9-4-15(5-10-17)8-13-20(23)22-19(21(24)27-3)14-16-6-11-18(26-2)12-7-16/h4-13,19H,14H2,1-3H3,(H,22,23)

InChI Key

UYBDSERUMXMVGO-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, 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

Species Name	Source	Reference
Dalbergia melanoxylon	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Phenylalanine and derivatives

Alternative Parents

Substituents

Phenylalanine or derivatives
Alpha-amino acid ester
N-acyl-alpha amino acid or derivatives
Amphetamine or derivatives
Phenoxy compound
Anisole
Methoxybenzene
Styrene
Phenol ether
Alkyl aryl ether
Fatty acid ester
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Methyl ester
Carboxylic acid ester
Carboximidic acid
Carboximidic acid derivative
Organic 1,3-dipolar compound
Ether
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen 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	3.28	ALOGPS
logP	3.09	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	12.59	ChemAxon
pKa (Strongest Basic)	-0.69	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	73.86 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	102.67 m³·mol⁻¹	ChemAxon
Polarizability	39.82 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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[1-methoxy-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)prop-2-enimidic acid (NP0185296)

MOL for NP0185296 (n-[1-methoxy-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)prop-2-enimidic acid)

3D MOL for NP0185296 (n-[1-methoxy-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)prop-2-enimidic acid)

3D SDF for NP0185296 (n-[1-methoxy-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)prop-2-enimidic acid)

3D-SDF for NP0185296 (n-[1-methoxy-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)prop-2-enimidic acid)

PDB for NP0185296 (n-[1-methoxy-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)prop-2-enimidic acid)

3D PDB for NP0185296 (n-[1-methoxy-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)prop-2-enimidic acid)

SMILES for NP0185296 (n-[1-methoxy-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)prop-2-enimidic acid)

INCHI for NP0185296 (n-[1-methoxy-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)prop-2-enimidic acid)

Structure for NP0185296 (n-[1-methoxy-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)prop-2-enimidic acid)

3D Structure for NP0185296 (n-[1-methoxy-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)prop-2-enimidic acid)