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Showing NP-Card for 4-hydroxy-3-oxo-n-phenylpentanimidic acid (NP0161525)

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Record Information
Version2.0
Created at2022-09-02 19:43:12 UTC
Updated at2022-09-02 19:43:12 UTC
NP-MRD IDNP0161525
Secondary Accession NumbersNone
Natural Product Identification
Common Name4-hydroxy-3-oxo-n-phenylpentanimidic acid
Description4-Hydroxy-3-oxo-N-phenylpentanimidic acid belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Based on a literature review very few articles have been published on 4-hydroxy-3-oxo-N-phenylpentanimidic acid.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0161525 (4-hydroxy-3-oxo-n-phenylpentanimidic acid)


  Mrv1652309022221432D          

 15 15  0  0  0  0            999 V2000
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   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
    0.0000    3.3000    0.0000 C   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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
M  END
Download

3D MOL for NP0161525 (4-hydroxy-3-oxo-n-phenylpentanimidic acid)

     RDKit          3D

 28 28  0  0  0  0  0  0  0  0999 V2000
    4.1688    1.3901   -0.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6222    0.1316    0.2334 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1451   -0.9458   -0.4757 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1491    0.0833    0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4873    0.9428    0.7739 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4503   -1.0052   -0.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0244   -0.8872   -0.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7850   -1.8573   -1.0548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6140    0.0512    0.1968 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0243    0.1826    0.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5912    0.5354    1.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9451    0.6878    1.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7787    0.4713    0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2414    0.1163   -0.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8792   -0.0248   -0.7723 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2005    1.5241   -0.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2043    1.3191   -1.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6024    2.2962   -0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0019    0.1206    1.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2545   -1.6934    0.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7702   -2.0237   -0.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7790   -0.9863   -1.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4611   -2.3358   -1.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9384    0.7027    2.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3774    0.9695    2.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8354    0.5878    0.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9121   -0.0473   -1.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4277   -0.3051   -1.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  1
  3 20  1  0
  6 21  1  0
  6 22  1  0
  8 23  1  0
 11 24  1  0
 12 25  1  0
 13 26  1  0
 14 27  1  0
 15 28  1  0
M  END
Download

3D SDF for NP0161525 (4-hydroxy-3-oxo-n-phenylpentanimidic acid)


  Mrv1652309022221432D          

 15 15  0  0  0  0            999 V2000
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   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
    0.0000    3.3000    0.0000 C   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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0161525

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(O)C(=O)CC(O)=NC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H13NO3/c1-8(13)10(14)7-11(15)12-9-5-3-2-4-6-9/h2-6,8,13H,7H2,1H3,(H,12,15)

> <INCHI_KEY>
WJAJOBHLCGERKV-UHFFFAOYSA-N

> <FORMULA>
C11H13NO3

> <MOLECULAR_WEIGHT>
207.229

> <EXACT_MASS>
207.089543283

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
21.024047242377556

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-3-oxo-N-phenylpentanimidic acid

> <ALOGPS_LOGP>
0.59

> <JCHEM_LOGP>
1.9117830186666667

> <ALOGPS_LOGS>
-2.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.722755907057742

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.42654500303294

> <JCHEM_PKA_STRONGEST_BASIC>
1.0820328520439082

> <JCHEM_POLAR_SURFACE_AREA>
69.89

> <JCHEM_REFRACTIVITY>
57.76740000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-3-oxo-N-phenylpentanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0161525 (4-hydroxy-3-oxo-n-phenylpentanimidic acid)

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PDB for NP0161525 (4-hydroxy-3-oxo-n-phenylpentanimidic acid)
HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.000   9.240   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

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3D PDB for NP0161525 (4-hydroxy-3-oxo-n-phenylpentanimidic acid)
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SMILES for NP0161525 (4-hydroxy-3-oxo-n-phenylpentanimidic acid)
CC(O)C(=O)CC(O)=NC1=CC=CC=C1
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INCHI for NP0161525 (4-hydroxy-3-oxo-n-phenylpentanimidic acid)
InChI=1S/C11H13NO3/c1-8(13)10(14)7-11(15)12-9-5-3-2-4-6-9/h2-6,8,13H,7H2,1H3,(H,12,15)
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View in JSmol
Synonyms
ValueSource
4-Hydroxy-3-oxo-N-phenylpentanimidateGenerator
Chemical FormulaC11H13NO3
Average Mass207.2290 Da
Monoisotopic Mass207.08954 Da
IUPAC Name4-hydroxy-3-oxo-N-phenylpentanimidic acid
Traditional Name4-hydroxy-3-oxo-N-phenylpentanimidic acid
CAS Registry NumberNot Available
SMILES
CC(O)C(=O)CC(O)=NC1=CC=CC=C1
InChI Identifier
InChI=1S/C11H13NO3/c1-8(13)10(14)7-11(15)12-9-5-3-2-4-6-9/h2-6,8,13H,7H2,1H3,(H,12,15)
InChI KeyWJAJOBHLCGERKV-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 benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassBenzene and substituted derivatives  
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives  
Alternative Parents
Substituents
  • Beta-hydroxy ketone
    • 

  • Monocyclic benzene moiety
    • 

  • Acyloin
    • 

  • Alpha-hydroxy ketone
    • 

  • Secondary alcohol
    • 

  • Ketone
    • 

  • Organic 1,3-dipolar compound
    • 

  • Propargyl-type 1,3-dipolar organic compound
    • 

  • Carboximidic acid derivative
    • 

  • Carboximidic acid
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • 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
logP0.59ALOGPS
logP1.91ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)4.43ChemAxon
pKa (Strongest Basic)1.08ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area69.89 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity57.77 m³·mol⁻¹ChemAxon
Polarizability21.02 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
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 Compound163189970  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]