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Showing NP-Card for Isoamyl pyruvate (NP0337343)

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Record Information
Version2.0
Created at2024-09-11 10:25:05 UTC
Updated at2024-09-11 10:25:06 UTC
NP-MRD IDNP0337343
Secondary Accession NumbersNone
Natural Product Identification
Common NameIsoamyl pyruvate
Description3-Methylbutyl 2-oxopropanoate, also known as fema 2083 or isoamyl pyruvate, belongs to the class of organic compounds known as alpha-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the adjacent carbon. 3-Methylbutyl 2-oxopropanoate is an extremely weak basic (essentially neutral) compound (based on its pKa). 3-Methylbutyl 2-oxopropanoate is an arrack, balsamic, and caramellic tasting compound. Outside of the human body,.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337343 (Isoamyl pyruvate)


  Mrv0541 01251307152D          

 11 10  0  0  0  0            999 V2000
   -6.0784    0.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3639    0.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6494    0.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9349    0.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2205    0.4863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5060    0.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7915    0.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0771    0.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7915    1.3113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5060   -0.7512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3639   -0.7512    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  1  0  0  0  0
  5  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
  6 10  2  0  0  0  0
  2 11  1  0  0  0  0
M  END
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3D MOL for NP0337343 (Isoamyl pyruvate)

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3D SDF for NP0337343 (Isoamyl pyruvate)

  Mrv0541 01251307152D          

 11 10  0  0  0  0            999 V2000
   -6.0784    0.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3639    0.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6494    0.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9349    0.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2205    0.4863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5060    0.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7915    0.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0771    0.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7915    1.3113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5060   -0.7512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3639   -0.7512    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  1  0  0  0  0
  5  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
  6 10  2  0  0  0  0
  2 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337343

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CCOC(=O)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O3/c1-6(2)4-5-11-8(10)7(3)9/h6H,4-5H2,1-3H3

> <INCHI_KEY>
LBKWGGFVEDOVEP-UHFFFAOYSA-N

> <FORMULA>
C8H14O3

> <MOLECULAR_WEIGHT>
158.195

> <EXACT_MASS>
158.094294314

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
17.230648297109767

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylbutyl 2-oxopropanoate

> <ALOGPS_LOGP>
1.41

> <JCHEM_LOGP>
2.056019453666667

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.901808355206413

> <JCHEM_PKA_STRONGEST_BASIC>
-7.734159530298179

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
41.181

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methylbutyl 2-oxopropanoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0337343 (Isoamyl pyruvate)
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PDB for NP0337343 (Isoamyl pyruvate)
HEADER    PROTEIN                                 25-JAN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-JAN-13         0                                  
HETATM    1  C   UNK     0     -11.346   0.908   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.013   0.138   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.679   0.908   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.345   0.138   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -6.012   0.908   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -4.678   0.138   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.344   0.908   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.011   0.138   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.344   2.448   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -4.678  -1.402   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0     -10.013  -1.402   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    6                                                            
CONECT   11    2                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END

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3D PDB for NP0337343 (Isoamyl pyruvate)
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SMILES for NP0337343 (Isoamyl pyruvate)
CC(C)CCOC(=O)C(C)=O
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INCHI for NP0337343 (Isoamyl pyruvate)
InChI=1S/C8H14O3/c1-6(2)4-5-11-8(10)7(3)9/h6H,4-5H2,1-3H3
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Synonyms
ValueSource
3-Methylbutyl 2-oxopropanoic acidGenerator
FEMA 2083HMDB
Isoamyl pyruvateHMDB
Isopentyl pyruvateHMDB
Propanoic acid, 2-oxo-, 3-methylbutyl esterHMDB
Pyruvic acid, isopentyl esterHMDB
Isoamyl pyruvic acidGenerator
Chemical FormulaC8H14O3
Average Mass158.1950 Da
Monoisotopic Mass158.09429 Da
IUPAC Name3-methylbutyl 2-oxopropanoate
Traditional Name3-methylbutyl 2-oxopropanoate
CAS Registry NumberNot Available
SMILES
CC(C)CCOC(=O)C(C)=O
InChI Identifier
InChI=1S/C8H14O3/c1-6(2)4-5-11-8(10)7(3)9/h6H,4-5H2,1-3H3
InChI KeyLBKWGGFVEDOVEP-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the adjacent carbon.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassKeto acids and derivatives  
Sub ClassAlpha-keto acids and derivatives  
Direct ParentAlpha-keto acids and derivatives  
Alternative Parents
Substituents
  • Alpha-keto acid
    • 

  • Ketone
    • 

  • Carboxylic acid ester
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen 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
logP1.41ALOGPS
logP2.06ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)16.9ChemAxon
pKa (Strongest Basic)-7.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area43.37 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity41.18 m³·mol⁻¹ChemAxon
Polarizability17.23 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0038305  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB017634  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound537682  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available