2,4-Dihydroxy-3,3-Dimethyl-Butyrate

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as hydroxy fatty acids. These are fatty acids in which the chain bears a hydroxyl group.

Hydroxy fatty acids

Organic compounds

Lipids and lipid-like molecules

Fatty Acyls

Fatty acids and conjugates

Calculated Property

kind Value Source
logP -0.34 ALOGPS
logS 0.46 ALOGPS
Water Solubility 4.73e+02 g/l ALOGPS
logP -0.49 ChemAxon
IUPAC Name (2R)-2,4-dihydroxy-3,3-dimethylbutanoate ChemAxon
Traditional IUPAC Name (+-)-pantoic acid ChemAxon
Molecular Weight 147.1491 ChemAxon
Monoisotopic Weight 147.06573384 ChemAxon
SMILES CC(C)(CO)[C@@H](O)C([O-])=O ChemAxon
Molecular Formula C6H11O4 ChemAxon
InChI InChI=1S/C6H12O4/c1-6(2,3-7)4(8)5(9)10/h4,7-8H,3H2,1-2H3,(H,9,10)/p-1/t4-/m0/s1 ChemAxon
InChIKey InChIKey=OTOIIPJYVQJATP-BYPYZUCNSA-M ChemAxon
Polar Surface Area (PSA) 80.59 ChemAxon
Refractivity 44.85 ChemAxon
Polarizability 13.98 ChemAxon
Rotatable Bond Count 3 ChemAxon
H Bond Acceptor Count 4 ChemAxon
H Bond Donor Count 2 ChemAxon
pKa (strongest acidic) 3.96 ChemAxon
pKa (strongest basic) -2.8 ChemAxon
Physiological Charge -1 ChemAxon
Number of Rings 0 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 0 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Pantothenate synthetase : in Mycobacterium tuberculosis