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Showing NP-Card for Propionamide (NP0331899)

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Record Information
Version2.0
Created at2023-10-02 16:05:22 UTC
Updated at2024-09-03 04:17:20 UTC
NP-MRD IDNP0331899
Natural Product DOIhttps://doi.org/10.57994/1006
Secondary Accession NumbersNone
Natural Product Identification
Common NamePropionamide
DescriptionPropionamide, also known as propanimidic acid or propylamide, belongs to the class of organic compounds known as primary carboxylic acid amides. Primary carboxylic acid amides are compounds comprising primary carboxylic acid amide functional group, with the general structure RC(=O)NH2. Propionamide is an extremely weak basic (essentially neutral) compound (based on its pKa). Propionamide was first documented in 2014 (PMID: 24723348). A monocarboxylic acid amide obtained by the formal condensation of propionic acid with ammonia.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0331899 (Propionamide)


  Mrv1652304272018422D          

  5  4  0  0  0  0            999 V2000
    0.0000    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
    1.4290    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.8250    0.0000 O   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
M  END
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3D MOL for NP0331899 (Propionamide)

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3D SDF for NP0331899 (Propionamide)

  Mrv1652304272018422D          

  5  4  0  0  0  0            999 V2000
    0.0000    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
    1.4290    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.8250    0.0000 O   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
M  END
> <DATABASE_ID>
NP0331899

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(O)=N

> <INCHI_IDENTIFIER>
InChI=1S/C3H7NO/c1-2-3(4)5/h2H2,1H3,(H2,4,5)

> <INCHI_KEY>
QLNJFJADRCOGBJ-UHFFFAOYSA-N

> <FORMULA>
C3H7NO

> <MOLECULAR_WEIGHT>
73.0938

> <EXACT_MASS>
73.052763851

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
7.630065687439061

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propanamide

> <ALOGPS_LOGP>
-0.64

> <JCHEM_LOGP>
-0.3297524810000001

> <ALOGPS_LOGS>
-0.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.86181019456188

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5535251997308577

> <JCHEM_POLAR_SURFACE_AREA>
43.09

> <JCHEM_REFRACTIVITY>
19.092800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propionamide

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0331899 (Propionamide)
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PDB for NP0331899 (Propionamide)
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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       4.001   0.770   0.000  0.00  0.00           N+0
HETATM    5  O   UNK     0       2.667  -1.540   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END

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3D PDB for NP0331899 (Propionamide)
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SMILES for NP0331899 (Propionamide)
CCC(O)=N
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INCHI for NP0331899 (Propionamide)
InChI=1S/C3H7NO/c1-2-3(4)5/h2H2,1H3,(H2,4,5)
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View in JSmol
Synonyms
ValueSource
N-Propionic amideChEBI
PropanamideChEBI
Propanimidic acidChEBI
Propionic acid amideChEBI
Propionic amideChEBI
Propionimidic acidChEBI
PropylamideChEBI
PropanimidateGenerator
Propionate amideGenerator
PropionimidateGenerator
Chemical FormulaC3H7NO
Average Mass73.0938 Da
Monoisotopic Mass73.05276 Da
IUPAC Namepropanamide
Traditional Namepropionamide
CAS Registry NumberNot Available
SMILES
CCC(O)=N
InChI Identifier
InChI=1S/C3H7NO/c1-2-3(4)5/h2H2,1H3,(H2,4,5)
InChI KeyQLNJFJADRCOGBJ-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 Goel2023-10-02View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)bgnzk@missouri.eduMU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2023-10-02View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)bgnzk@missouri.eduMU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2023-10-02View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, CD3OD, experimental)bgnzk@missouri.eduMU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2023-10-02View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)bgnzk@missouri.eduMU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2023-10-02View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as primary carboxylic acid amides. Primary carboxylic acid amides are compounds comprising primary carboxylic acid amide functional group, with the general structure RC(=O)NH2.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassCarboxylic acid derivatives  
Direct ParentPrimary carboxylic acid amides  
Alternative Parents
Substituents
  • Primary 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 Descriptors
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-0.64ALOGPS
logP-0.33ChemAxon
logS-0.95ALOGPS
pKa (Strongest Acidic)16.86ChemAxon
pKa (Strongest Basic)-1.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area43.09 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity19.09 m³·mol⁻¹ChemAxon
Polarizability7.63 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0062149  
DrugBank IDDB04161  
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDPROPIONAMIDE  
BiGG IDNot Available
Wikipedia LinkPropionamide  
METLIN IDNot Available
PubChem Compound6578  
PDB IDNot Available
ChEBI ID45422  
Good Scents IDNot Available
References
General References
  1. Sogani M, Bakre PP, Mathur N, Sharma P, Bhatnagar P: Acetamide hydrolyzing activity of Bacillus megaterium F-8 with bioremediation potential: optimization of production and reaction conditions. Environ Sci Pollut Res Int. 2014;21(14):8822-30. doi: 10.1007/s11356-014-2818-7.  Epub 2014 Apr 11. [PubMed:24723348  ]