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Showing NP-Card for 3-Hydroxy-2-phenyl-propanamide (NP0138410)

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Record Information
Version1.0
Created at2022-05-31 17:58:08 UTC
Updated at2022-05-31 17:58:08 UTC
NP-MRD IDNP0138410
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-Hydroxy-2-phenyl-propanamide
Description3-Hydroxy-2-phenylpropanimidic acid belongs to the class of organic compounds known as phenylacetamides. These are amide derivatives of phenylacetic acids. 3-Hydroxy-2-phenylpropanimidic acid is a very strong basic compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0138410 (3-Hydroxy-2-phenyl-propanamide)


  Mrv1533004251513502D          

 12 12  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  3  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  2  0  0  0  0
  7 12  1  0  0  0  0
M  END
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3D MOL for NP0138410 (3-Hydroxy-2-phenyl-propanamide)

     RDKit          3D

 23 23  0  0  0  0  0  0  0  0999 V2000
   -2.5542   -2.3202   -0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5646   -1.7947    0.7200 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8769   -0.7021    0.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8871    0.0013    1.9668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1021   -0.1823   -0.3917 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5986    1.1976   -0.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8676    1.6834   -1.8794 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3513   -0.1826   -0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1838   -0.9355   -0.9244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5406   -0.9236   -0.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1013   -0.1834    0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2418    0.5716    1.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8881    0.5626    0.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -0.4321    2.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3002   -0.8445   -1.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5116    1.9143    0.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6438    1.0921   -1.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3587    2.4008   -2.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7984   -1.5473   -1.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2005   -1.5174   -1.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1717   -0.1785    0.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6947    1.1535    1.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2367    1.1668    1.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0
  6  5  1  0
  5  3  1  0
  3  4  1  0
  3  2  2  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  7 18  1  0
  6 16  1  0
  6 17  1  0
  5 15  1  6
  4 14  1  0
  2  1  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
 12 22  1  0
 13 23  1  0
M  END
Download

3D SDF for NP0138410 (3-Hydroxy-2-phenyl-propanamide)


  Mrv1533004251513502D          

 12 12  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  3  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  2  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0138410

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC(C(O)=N)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H11NO2/c10-9(12)8(6-11)7-4-2-1-3-5-7/h1-5,8,11H,6H2,(H2,10,12)

> <INCHI_KEY>
JJCZGVLYNIVKKD-UHFFFAOYSA-N

> <FORMULA>
C9H11NO2

> <MOLECULAR_WEIGHT>
165.192

> <EXACT_MASS>
165.078978598

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
17.013342828062182

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-2-phenylpropanimidic acid

> <ALOGPS_LOGP>
-0.12

> <JCHEM_LOGP>
-1.759053897653326

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.434012995414058

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.3640056989872127

> <JCHEM_PKA_STRONGEST_BASIC>
13.101236977695711

> <JCHEM_POLAR_SURFACE_AREA>
64.31

> <JCHEM_REFRACTIVITY>
56.47360000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-2-phenylpropanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0138410 (3-Hydroxy-2-phenyl-propanamide)

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PDB for NP0138410 (3-Hydroxy-2-phenyl-propanamide)
HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       4.001   3.850   0.000  0.00  0.00           N+0
HETATM    6  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    3    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

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3D PDB for NP0138410 (3-Hydroxy-2-phenyl-propanamide)
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SMILES for NP0138410 (3-Hydroxy-2-phenyl-propanamide)
OCC(C(O)=N)C1=CC=CC=C1
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INCHI for NP0138410 (3-Hydroxy-2-phenyl-propanamide)
InChI=1S/C9H11NO2/c10-9(12)8(6-11)7-4-2-1-3-5-7/h1-5,8,11H,6H2,(H2,10,12)
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View in JSmol
Synonyms
ValueSource
3-Hydroxy-2-phenylpropanimidateGenerator
Chemical FormulaC9H11NO2
Average Mass165.1920 Da
Monoisotopic Mass165.07898 Da
IUPAC Name3-hydroxy-2-phenylpropanimidic acid
Traditional Name3-hydroxy-2-phenylpropanimidic acid
CAS Registry Number56598-62-0
SMILES
OCC(C(O)=N)C1=CC=CC=C1
InChI Identifier
InChI=1S/C9H11NO2/c10-9(12)8(6-11)7-4-2-1-3-5-7/h1-5,8,11H,6H2,(H2,10,12)
InChI KeyJJCZGVLYNIVKKD-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylacetamides. These are amide derivatives of phenylacetic acids.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassBenzene and substituted derivatives  
Sub ClassPhenylacetamides  
Direct ParentPhenylacetamides  
Alternative Parents
Substituents
  • Phenylacetamide
    • 

  • Primary carboxylic acid amide
    • 

  • Carboxamide group
    • 

  • Carboxylic acid derivative
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Carbonyl group
    • 

  • Alcohol
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.12ALOGPS
logP-1.8ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)-1.4ChemAxon
pKa (Strongest Basic)13.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area64.31 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity56.47 m³·mol⁻¹ChemAxon
Polarizability17.01 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound228404  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available