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Showing NP-Card for (2s)-2-methylbutanimidic acid (NP0149262)

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Record Information
Version2.0
Created at2022-09-02 05:07:54 UTC
Updated at2022-09-02 05:07:54 UTC
NP-MRD IDNP0149262
Secondary Accession NumbersNone
Natural Product Identification
Common Name(2s)-2-methylbutanimidic acid
Description2(S)-methylbutylamide belongs to the class of organic compounds known as fatty amides. These are carboxylic acid amide derivatives of fatty acids, that are formed from a fatty acid and an amine. (2s)-2-methylbutanimidic acid is found in Rhizoclonium hieroglyphicum. Based on a literature review very few articles have been published on 2(s)-methylbutylamide.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0149262 ((2s)-2-methylbutanimidic acid)


  Mrv1652309022207072D          

  7  6  0  0  1  0            999 V2000
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    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  2  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
    1.2375   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
M  END
Download

3D MOL for NP0149262 ((2s)-2-methylbutanimidic acid)

     RDKit          3D

 18 17  0  0  0  0  0  0  0  0999 V2000
   -2.5802   -0.9695    1.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8379   -0.3447    0.9879 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3179   -0.3405   -0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7088   -1.2305   -1.1420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2548    0.6579   -0.4552 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0821    1.6424    0.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0186   -0.0588   -0.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6022   -0.8374    0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8711   -2.2047   -1.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5718    1.2265   -1.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9747    1.8953    0.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6145    2.6001    0.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5767    1.2299    1.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7324    0.6807   -1.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7569   -0.7446   -1.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7093   -0.6953    0.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4458   -1.9392    0.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1760   -0.5675    1.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
  7  5  1  0
  5  6  1  0
  5  3  1  0
  3  4  1  0
  3  2  2  0
  8 16  1  0
  8 17  1  0
  8 18  1  0
  7 14  1  0
  7 15  1  0
  5 10  1  6
  6 11  1  0
  6 12  1  0
  6 13  1  0
  4  9  1  0
  2  1  1  0
M  END
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3D SDF for NP0149262 ((2s)-2-methylbutanimidic acid)


  Mrv1652309022207072D          

  7  6  0  0  1  0            999 V2000
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    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  2  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
    1.2375   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0149262

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)C(O)=N

> <INCHI_IDENTIFIER>
InChI=1S/C5H11NO/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H2,6,7)/t4-/m0/s1

> <INCHI_KEY>
XUXJHBAJZQREDB-BYPYZUCNSA-N

> <FORMULA>
C5H11NO

> <MOLECULAR_WEIGHT>
101.149

> <EXACT_MASS>
101.084063978

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
11.323865556056802

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-methylbutanimidic acid

> <ALOGPS_LOGP>
0.58

> <JCHEM_LOGP>
-1.167512281579939

> <ALOGPS_LOGS>
-1.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.11574801419017078

> <JCHEM_PKA_STRONGEST_BASIC>
13.946736712778712

> <JCHEM_POLAR_SURFACE_AREA>
44.08

> <JCHEM_REFRACTIVITY>
39.2049

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.59e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-methylbutanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0149262 ((2s)-2-methylbutanimidic acid)

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PDB for NP0149262 ((2s)-2-methylbutanimidic 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       2.310   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   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       3.850   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       2.310  -1.334   0.000  0.00  0.00           N+0
HETATM    7  O   UNK     0       0.000   0.000   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    6    7                                                  
CONECT    6    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 NP0149262 ((2s)-2-methylbutanimidic acid)
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SMILES for NP0149262 ((2s)-2-methylbutanimidic acid)
CC[C@H](C)C(O)=N
Download
INCHI for NP0149262 ((2s)-2-methylbutanimidic acid)
InChI=1S/C5H11NO/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H2,6,7)/t4-/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC5H11NO
Average Mass101.1490 Da
Monoisotopic Mass101.08406 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
CC[C@H](C)C(O)=N
InChI Identifier
InChI=1S/C5H11NO/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H2,6,7)/t4-/m0/s1
InChI KeyXUXJHBAJZQREDB-BYPYZUCNSA-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
Rhizoclonium hieroglyphicumLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty amides. These are carboxylic acid amide derivatives of fatty acids, that are formed from a fatty acid and an amine.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty amides  
Direct ParentFatty amides  
Alternative Parents
Substituents
  • Fatty amide
    • 

  • Primary carboxylic acid amide
    • 

  • Carboxamide group
    • 

  • Carboxylic acid derivative
    • 

  • 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
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID19015917  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21344920  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]