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2-Hydroxyisocaproic acid

CAT: 0063-90034032-02Size: 5 gDry Ice: NoHazardous: No
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CAS Number
498-36-2

Chemical Information

(+-)-2-Hydroxyisocaproic acid

2-hydroxy-4-methylvaleric acid is a valeric acid derivative having a hydroxy substituent at the 2-position and a methyl substituent at the 4-position; an alpha-hydroxy analogue of leucine. A bacterial metabolite, it has also been isolated from amniotic fluid, was found in a patient with dihydrolipoyl dehydrogenase deficiency and is present in the urine of patients with short bowel syndrome. It has a role as a metabolite. It is a 2-hydroxy fatty acid and a branched-chain fatty acid. It is functionally related to a valeric acid. It is a conjugate acid of a 2-hydroxy-4-methylvalerate.

CAS Number498-36-2
PubChem CID92779
IUPAC Name2-hydroxy-4-methylpentanoic acid
Molecular FormulaC6H12O3
Molecular Weight132.16
XLogP0.9
Topological Polar Surface Area57.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count9
Formal Charge0
Complexity98
SMILES
CC(C)CC(C(=O)O)O
InChI
InChI=1S/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)
InChIKey
LVRFTAZAXQPQHI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of (+-)-2-Hydroxyisocaproic acid
CAS: 498-36-2
CID: 92779
Formula: C6H12O3
MW: 132.16
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight132.16
XLogP30.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass132.078644241
Monoisotopic Mass132.078644241
Topological Polar Surface Area57.5 Ų
Heavy Atom Count9
Formal Charge0
Complexity98.5
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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