Showing NP-Card for R-2-Hydroxy-3-methylbutanoic acid 3-Methylbutanoyl (NP0334974)

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Record Information
Version2.0
Created at2024-09-10 23:19:24 UTC
Updated at2024-09-10 23:19:24 UTC
NP-MRD IDNP0334974
Secondary Accession NumbersNone
Natural Product Identification
Common NameR-2-Hydroxy-3-methylbutanoic acid 3-Methylbutanoyl
DescriptionR-2-Hydroxy-3-methylbutanoic acid 3-Methylbutanoyl belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review very few articles have been published on R-2-Hydroxy-3-methylbutanoic acid 3-Methylbutanoyl.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0334974 (R-2-Hydroxy-3-methylbutanoic acid 3-Methylbutanoyl)

  Mrv2104 05262301512D          

 14 13  0  0  0  0            999 V2000
   -2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    2.1434    0.0000 C   0  0  0  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   -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
   -1.6500    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
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 O   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
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  2  0  0  0  0
 12 10  2  0  0  0  0
 13 10  1  0  0  0  0
 14  8  1  0  0  0  0
 14  9  1  0  0  0  0
M  END
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3D MOL for NP0334974 (R-2-Hydroxy-3-methylbutanoic acid 3-Methylbutanoyl)

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3D SDF for NP0334974 (R-2-Hydroxy-3-methylbutanoic acid 3-Methylbutanoyl)
  Mrv2104 05262301512D          

 14 13  0  0  0  0            999 V2000
   -2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    2.1434    0.0000 C   0  0  0  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   -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
   -1.6500    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
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 O   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
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  2  0  0  0  0
 12 10  2  0  0  0  0
 13 10  1  0  0  0  0
 14  8  1  0  0  0  0
 14  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334974

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1/C10H18O4/c1-6(2)5-8(11)14-9(7(3)4)10(12)13/h6-7,9H,5H2,1-4H3,(H,12,13)

> <INCHI_KEY>
SOJFCTIYHPWXGZ-UHFFFAOYNA-N

> <FORMULA>
C10H18O4

> <MOLECULAR_WEIGHT>
202.25

> <EXACT_MASS>
202.12050906

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
21.56691290059971

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methyl-2-[(3-methylbutanoyl)oxy]butanoic acid

> <JCHEM_LOGP>
2.2889147220000003

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.14665434870142

> <JCHEM_PKA_STRONGEST_BASIC>
-7.069177331031392

> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001

> <JCHEM_REFRACTIVITY>
50.763400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-2-[(3-methylbutanoyl)oxy]butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0334974 (R-2-Hydroxy-3-methylbutanoic acid 3-Methylbutanoyl)
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PDB for NP0334974 (R-2-Hydroxy-3-methylbutanoic acid 3-Methylbutanoyl)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      -4.620   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.310   4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540  -2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.310   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.080   2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.000   2.667   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       1.540   2.667   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       3.850   1.334   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    6                                                            
CONECT    3    7                                                            
CONECT    4    7                                                            
CONECT    5    6    8                                                       
CONECT    6    1    2    5                                                  
CONECT    7    3    4    9                                                  
CONECT    8    5   11   14                                                  
CONECT    9    7   10   14                                                  
CONECT   10    9   12   13                                                  
CONECT   11    8                                                            
CONECT   12   10                                                            
CONECT   13   10                                                            
CONECT   14    8    9                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

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3D PDB for NP0334974 (R-2-Hydroxy-3-methylbutanoic acid 3-Methylbutanoyl)
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SMILES for NP0334974 (R-2-Hydroxy-3-methylbutanoic acid 3-Methylbutanoyl)
CC(C)CC(=O)OC(C(C)C)C(O)=O
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INCHI for NP0334974 (R-2-Hydroxy-3-methylbutanoic acid 3-Methylbutanoyl)
InChI=1/C10H18O4/c1-6(2)5-8(11)14-9(7(3)4)10(12)13/h6-7,9H,5H2,1-4H3,(H,12,13)
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View in JSmol
Synonyms
ValueSource
R-2-Hydroxy-3-methylbutanoate 3-methylbutanoylGenerator
Chemical FormulaC10H18O4
Average Mass202.2500 Da
Monoisotopic Mass202.12051 Da
IUPAC Name3-methyl-2-[(3-methylbutanoyl)oxy]butanoic acid
Traditional Name3-methyl-2-[(3-methylbutanoyl)oxy]butanoic acid
CAS Registry NumberNot Available
SMILES
CC(C)CC(=O)OC(C(C)C)C(O)=O
InChI Identifier
InChI=1/C10H18O4/c1-6(2)5-8(11)14-9(7(3)4)10(12)13/h6-7,9H,5H2,1-4H3,(H,12,13)
InChI KeySOJFCTIYHPWXGZ-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acid esters  
Direct ParentFatty acid esters  
Alternative Parents
Substituents
  • Methyl-branched fatty acid
    • 

  • Fatty acid ester
    • 

  • Branched fatty acid
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Carboxylic acid ester
    • 

  • Carboxylic acid
    • 

  • 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
logP2.29ChemAxon
pKa (Strongest Acidic)4.15ChemAxon
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area63.6 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity50.76 m³·mol⁻¹ChemAxon
Polarizability21.57 ųChemAxon
Number of Rings0ChemAxon
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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References