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Showing NP-Card for n-ethylpropanimidic acid (NP0258585)

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Record Information
Version2.0
Created at2022-09-08 00:07:03 UTC
Updated at2022-09-08 00:07:03 UTC
NP-MRD IDNP0258585
Secondary Accession NumbersNone
Natural Product Identification
Common Namen-ethylpropanimidic acid
Description n-ethylpropanimidic acid is found in Camellia sinensis.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0258585 (n-ethylpropanimidic acid)


  Mrv1533007131513362D          

  7  6  0  0  0  0            999 V2000
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    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
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  4  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
M  END
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3D MOL for NP0258585 (n-ethylpropanimidic acid)

     RDKit          3D

 18 17  0  0  0  0  0  0  0  0999 V2000
    2.8889    0.5996    0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8722   -0.5182    0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6378   -0.1445    0.6391 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5336   -0.4946    0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6624   -1.2984   -0.9077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6887   -0.0053    0.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6237    0.8446    0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9297    1.0085    1.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5752    1.4116   -0.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8664    0.1468   -0.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3142   -1.3836    0.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6598   -0.8027   -1.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8980   -2.2782   -0.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819    0.5858    1.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2742   -0.8627    1.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4524    1.1520    0.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1214    1.7567   -0.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1080    0.2828   -0.6524 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
  4  5  1  0
  4  6  1  0
  6  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  5 13  1  0
  6 14  1  0
  6 15  1  0
  7 16  1  0
  7 17  1  0
  7 18  1  0
M  END
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3D SDF for NP0258585 (n-ethylpropanimidic acid)


  Mrv1533007131513362D          

  7  6  0  0  0  0            999 V2000
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    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
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  4  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0258585

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCN=C(O)CC

> <INCHI_IDENTIFIER>
InChI=1S/C5H11NO/c1-3-5(7)6-4-2/h3-4H2,1-2H3,(H,6,7)

> <INCHI_KEY>
ABMDIECEEGFXNC-UHFFFAOYSA-N

> <FORMULA>
C5H11NO

> <MOLECULAR_WEIGHT>
101.149

> <EXACT_MASS>
101.084063978

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
11.809853620233387

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-ethylpropanimidic acid

> <ALOGPS_LOGP>
0.98

> <JCHEM_LOGP>
0.43942461946678935

> <ALOGPS_LOGS>
-0.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.308720460482095

> <JCHEM_PKA_STRONGEST_BASIC>
7.19856649284701

> <JCHEM_POLAR_SURFACE_AREA>
32.59

> <JCHEM_REFRACTIVITY>
29.2598

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-ethylpropanimidic acid

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0258585 (n-ethylpropanimidic acid)

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PDB for NP0258585 (n-ethylpropanimidic acid)
HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310   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       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    7  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    6    7                                                  
CONECT    6    4    5                                                       
CONECT    7    5                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END

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3D PDB for NP0258585 (n-ethylpropanimidic acid)
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SMILES for NP0258585 (n-ethylpropanimidic acid)
CCN=C(O)CC
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INCHI for NP0258585 (n-ethylpropanimidic acid)
InChI=1S/C5H11NO/c1-3-5(7)6-4-2/h3-4H2,1-2H3,(H,6,7)
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View in JSmol
SynonymsNot Available
Chemical FormulaC5H11NO
Average Mass101.1490 Da
Monoisotopic Mass101.08406 Da
IUPAC NameN-ethylpropanimidic acid
Traditional NameN-ethylpropanimidic acid
CAS Registry NumberNot Available
SMILES
CCN=C(O)CC
InChI Identifier
InChI=1S/C5H11NO/c1-3-5(7)6-4-2/h3-4H2,1-2H3,(H,6,7)
InChI KeyABMDIECEEGFXNC-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 Origin
Species NameSourceReference
Camellia sinensisLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as secondary carboxylic acid amides. Secondary carboxylic acid amides are compounds containing a secondary carboxylic acid amide functional group, with the general structure RC(=O)N(R')H (R,R'=alkyl, aryl).
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassCarboxylic acid derivatives  
Direct ParentSecondary carboxylic acid amides  
Alternative Parents
Substituents
  • Secondary carboxylic acid amide
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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
logP0.98ALOGPS
logP0.44ChemAxon
logS-0.9ALOGPS
pKa (Strongest Acidic)5.31ChemAxon
pKa (Strongest Basic)7.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area32.59 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity29.26 m³·mol⁻¹ChemAxon
Polarizability11.81 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB004542  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound521324  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]