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Showing NP-Card for Hydrocinnamic acid (NP0001290)

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Record Information
Version2.0
Created at2005-11-16 15:48:42 UTC
Updated at2024-09-03 04:16:34 UTC
NP-MRD IDNP0001290
Natural Product DOIhttps://doi.org/10.57994/0717
Secondary Accession NumbersNone
Natural Product Identification
Common NameHydrocinnamic acid
DescriptionHydrocinnamic acid, also known as 3-phenylpropanoic acid or dihydrocinnamic acid, belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid (C6-C3). Phenylpropanoic acid can be prepared from cinnamic acid by hydrogenation. Hydrocinnamic acid is a sweet, balsamic, and cinnamon tasting compound. This compound is used frequently in cosmetic products such as perfumes, bath gels, detergent powders, liquid detergents, fabric softeners, and soaps as it gives off a floral scent. A characteristic reaction of phenylpropanoic acid is its cyclization to indanones. Phenylpropanoic acid is used in the food industry to preserve and maintain the original aroma quality of frozen foods. Phenylpropanoic acid is also added to food for technological purposes in a wide variety including manufacturing, processing, preparation, treatment, packaging, transportation or storage, and food additives. This compound is used as a sweetener as well to sweeten food and can be found in tabletop sweeteners.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for NP0001290 (Hydrocinnamic acid)


  Mrv1652304272018552D          

 11 11  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8876    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3001    1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3001    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  8  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
Download

3D MOL for NP0001290 (Hydrocinnamic acid)

HMDB0000764
     RDKit          3D
Hydrocinnamic acid
 21 21  0  0  0  0  0  0  0  0999 V2000
    4.0705   -1.0791    0.7058 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2222   -0.4434    0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5984    0.3955   -1.0301 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7935   -0.6187    0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9455    0.2186   -0.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4898    0.1193   -0.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3289   -0.8073   -0.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6725   -0.8484   -0.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2114    0.0454    0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3920    0.9862    0.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0521    1.0034    0.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7015    1.4041   -0.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6797   -0.2031    1.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5109   -1.6691    0.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1641   -0.1439   -1.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2437    1.2760   -0.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9336   -1.5302   -1.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3465   -1.5822   -0.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2832    0.0151    0.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8115    1.7074    1.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4084    1.7545    1.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  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
 11  6  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
M  END
Download

3D SDF for NP0001290 (Hydrocinnamic acid)


  Mrv1652304272018552D          

 11 11  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8876    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3001    1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3001    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  8  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0001290

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)CCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)

> <INCHI_KEY>
XMIIGOLPHOKFCH-UHFFFAOYSA-N

> <FORMULA>
C9H10O2

> <MOLECULAR_WEIGHT>
150.1745

> <EXACT_MASS>
150.068079564

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
15.943854511513758

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-phenylpropanoic acid

> <ALOGPS_LOGP>
1.84

> <JCHEM_LOGP>
2.0555627703333332

> <ALOGPS_LOGS>
-1.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.728925328917475

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
41.9666

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.70e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-phenylpropionic acid

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0001290 (Hydrocinnamic acid)

HMDB0000764
     RDKit          3D
Hydrocinnamic acid
 21 21  0  0  0  0  0  0  0  0999 V2000
    4.0705   -1.0791    0.7058 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2222   -0.4434    0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5984    0.3955   -1.0301 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7935   -0.6187    0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9455    0.2186   -0.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4898    0.1193   -0.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3289   -0.8073   -0.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6725   -0.8484   -0.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2114    0.0454    0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3920    0.9862    0.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0521    1.0034    0.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7015    1.4041   -0.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6797   -0.2031    1.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5109   -1.6691    0.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1641   -0.1439   -1.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2437    1.2760   -0.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9336   -1.5302   -1.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3465   -1.5822   -0.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2832    0.0151    0.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8115    1.7074    1.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4084    1.7545    1.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  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
 11  6  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
M  END
Download

PDB for NP0001290 (Hydrocinnamic acid)

HEADER    PROTEIN                                 27-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-APR-20         0                                  
HETATM    1  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.770   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.080   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.850   1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.540   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.390   1.334   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -6.160   2.667   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -6.160   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    8                                                       
CONECT    5    3    8                                                       
CONECT    6    7    8                                                       
CONECT    7    6    9                                                       
CONECT    8    4    5    6                                                  
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for NP0001290 (Hydrocinnamic acid)

COMPND    HMDB0000764
HETATM    1  O1  UNL     1       4.070  -1.079   0.706  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.222  -0.443   0.028  1.00  0.00           C  
HETATM    3  O2  UNL     1       3.598   0.396  -1.030  1.00  0.00           O  
HETATM    4  C2  UNL     1       1.794  -0.619   0.397  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.945   0.219  -0.526  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.490   0.119  -0.249  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.329  -0.807  -0.823  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.673  -0.848  -0.520  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.211   0.045   0.374  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.392   0.986   0.965  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.052   1.003   0.642  1.00  0.00           C  
HETATM   12  H1  UNL     1       3.701   1.404  -0.858  1.00  0.00           H  
HETATM   13  H2  UNL     1       1.680  -0.203   1.423  1.00  0.00           H  
HETATM   14  H3  UNL     1       1.511  -1.669   0.426  1.00  0.00           H  
HETATM   15  H4  UNL     1       1.164  -0.144  -1.570  1.00  0.00           H  
HETATM   16  H5  UNL     1       1.244   1.276  -0.431  1.00  0.00           H  
HETATM   17  H6  UNL     1      -0.934  -1.530  -1.536  1.00  0.00           H  
HETATM   18  H7  UNL     1      -3.346  -1.582  -0.972  1.00  0.00           H  
HETATM   19  H8  UNL     1      -4.283   0.015   0.618  1.00  0.00           H  
HETATM   20  H9  UNL     1      -2.811   1.707   1.682  1.00  0.00           H  
HETATM   21  H10 UNL     1      -0.408   1.754   1.117  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   12
CONECT    4    5   13   14
CONECT    5    6   15   16
CONECT    6    7    7   11
CONECT    7    8   17
CONECT    8    9    9   18
CONECT    9   10   19
CONECT   10   11   11   20
CONECT   11   21
END
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SMILES for NP0001290 (Hydrocinnamic acid)

OC(=O)CCC1=CC=CC=C1
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INCHI for NP0001290 (Hydrocinnamic acid)

InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)
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View in JSmol
Synonyms
ValueSource
3-Phenyl-propionic acidChEBI
3-Phenylpropanoic acidChEBI
3-PhenylpropionsaeureChEBI
3PPChEBI
Benzenepropanoic acidChEBI
Benzenepropionic acidChEBI
Benzylacetic acidChEBI
beta-Phenylpropionic acidChEBI
Dihydrocinnamic acidChEBI
HydrozimtsaeureChEBI
PhenylpropanoateChEBI
3-PhenylpropanoateKegg
3-Phenylpropionic acidKegg
3-Phenyl-propionateGenerator
BenzenepropanoateGenerator
BenzenepropionateGenerator
BenzylacetateGenerator
b-PhenylpropionateGenerator
b-Phenylpropionic acidGenerator
beta-PhenylpropionateGenerator
Β-phenylpropionateGenerator
Β-phenylpropionic acidGenerator
DihydrocinnamateGenerator
Phenylpropanoic acidGenerator
3-PhenylpropionateGenerator
HydrocinnamateGenerator
3-Phenyl-N-propionateHMDB
3-Phenyl-N-propionic acidHMDB
Omega-phenylpropanoateHMDB
Omega-phenylpropanoic acidHMDB
W-PhenylpropanoateHMDB
W-Phenylpropanoic acidHMDB
3-Phenylpropionic acid, sodium saltHMDB
3-Phenyl propionic acidHMDB
Phenylpropionic acidHMDB
beta-Phenylpropanoic acidHMDB
Β-phenylpropanoic acidHMDB
Ω-phenylpropanoic acidHMDB
HYDROCINNAMIC ACIDChEBI
3-(Phenyl)propionic acid
Chemical FormulaC9H10O2
Average Mass150.1745 Da
Monoisotopic Mass150.06808 Da
IUPAC Name3-phenylpropanoic acid
Traditional Name3-phenylpropionic acid
CAS Registry Number501-52-0
SMILES
OC(=O)CCC1=CC=CC=C1
InChI Identifier
InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)
InChI KeyXMIIGOLPHOKFCH-UHFFFAOYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)bgnzk@missouri.eduMU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2024-01-10View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)bgnzk@missouri.eduMU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2024-01-10View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)bgnzk@missouri.eduMU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2024-01-10View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, CD3OD, experimental)bgnzk@missouri.eduMU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2024-01-10View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)bgnzk@missouri.eduMU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2024-01-10View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)bgnzk@missouri.eduNot AvailableNot Available2023-06-29View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)bgnzk@missouri.eduNot AvailableNot Available2023-06-29View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Aloe africanaLOTUS Database
Alpinia officinarumLOTUS Database
Anas platyrhynchosFooDB
AnatidaeFooDB
Anigozanthos preissiiKNApSAcK Database
Anser anserFooDB
Arabidopsis thalianaLOTUS Database
Artemisia judaicaLOTUS Database
Bacterium; sewage; soilLOTUS Database
Bison bisonFooDB
Bos taurusFooDB
Bos taurus X Bison bisonFooDB
Bubalus bubalisFooDB
Cannabis sativaLOTUS Database
Capra aegagrus hircusFooDB
CervidaeFooDB
Cervus canadensisFooDB
Cinnamomum aromaticumFooDB
ColumbaFooDB
ColumbidaeFooDB
Cucumis sativusLOTUS Database
Dromaius novaehollandiaeFooDB
Ephedra sinicaKNApSAcK Database
Equus caballusFooDB
Gallus gallusFooDB
Glycyrrhiza glabraLOTUS Database
Hesperis matronalisLOTUS Database
Hoya australisLOTUS Database
Lagopus mutaFooDB
LeporidaeFooDB
Lepus timidusFooDB
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Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassPhenylpropanoic acids
Sub ClassNot Available
Direct ParentPhenylpropanoic acids
Alternative Parents
Substituents
  • 3-phenylpropanoic-acid
  • Benzenoid
  • Monocyclic benzene moiety
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point45 - 48 °CNot Available
Boiling Point280.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility5.9 mg/mLNot Available
LogP1.84Hansch CH, Leo A and Hoekman DH. "Exploring QSAR: Hydrophobic, Electronic, and Steric Constraints. Volume 1" ACS Publications (1995).
Predicted Properties
PropertyValueSource
Water Solubility1.7 g/LALOGPS
logP1.84ALOGPS
logP2.06ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)4.73ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity41.97 m³·mol⁻¹ChemAxon
Polarizability15.94 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0000764
DrugBank IDDB02024
Phenol Explorer Compound IDNot Available
FoodDB IDFDB030691
KNApSAcK IDC00052317
Chemspider ID10181339
KEGG Compound IDC05629
BioCyc ID3-PHENYLPROPIONATE
BiGG IDNot Available
Wikipedia LinkPhenylpropanoic_acid
METLIN ID4153
PubChem Compound107
PDB IDNot Available
ChEBI ID28631
Good Scents IDrw1020511
References
General References
  1. Allen MC, Stafford CG, Nocerini MR: Quantitation of 4-cyclohexyl-2-hydroxy-3-(3-methylsulfanyl-2- [2-[(morpholine-4-carbonyl)amino]-3-phenylpropionylamino]propi onylamino ) butyric acid isopropyl ester (CP-80,794), a renin inhibitor, and its hydrolytic cleavage metabolite 2-[(morpholine-4-carbonyl)amino]-3-phenylpropionic acid (CP-84,364) in dog and human plasma by high-performance liquid chromatography. J Chromatogr B Biomed Sci Appl. 1997 Aug 29;696(2):243-51. [PubMed:9323544 ]
  2. Iyer RA, Malhotra B, Khan S, Mitroka J, Bonacorsi S Jr, Waller SC, Rinehart JK, Kripalani K: Comparative biotransformation of radiolabeled [(14)C]omapatrilat and stable-labeled [(13)C(2)]omapatrilat after oral administration to rats, dogs, and humans. Drug Metab Dispos. 2003 Jan;31(1):67-75. [PubMed:12485955 ]
  3. Iyer RA, Mitroka J, Malhotra B, Bonacorsi S Jr, Waller SC, Rinehart JK, Roongta VA, Kripalani K: Metabolism of [(14)C]omapatrilat, a sulfhydryl-containing vasopeptidase inhibitor in humans. Drug Metab Dispos. 2001 Jan;29(1):60-9. [PubMed:11124231 ]
  4. Jellet JJ, Forrest TP, Macdonald IA, Marrie TJ, Holdeman LV: Production of indole-3-propanoic acid and 3-(p-hydroxyphenyl)propanoic acid by Clostridium sporogenes: a convenient thin-layer chromatography detection system. Can J Microbiol. 1980 Apr;26(4):448-53. doi: 10.1139/m80-074. [PubMed:7378938 ]