(2S,3S)-3-Hydroxy-2-methylbutanoic Acid - CAS 84567-98-6

Catalog:	BB064010
Product Name:	(2S,3S)-3-Hydroxy-2-methylbutanoic Acid
CAS:	84567-98-6
Synonyms:	[S-(R,R)]-3-Hydroxy-2-methylbutanoic Acid; 2S,3S-Nilic Acid

Technical Data

IUPAC Name:	(2S,3S)-3-hydroxy-2-methylbutanoic acid
Description:	(2S,3S)-3-Hydroxy-2-methylbutanoic Acid is an analyte in the study of patients with β-ketothiolase deficiency. It is also used in the synthesis of the pentasaccharide hapten from the glycopeptidolipid antigen of a Mycobacterium avium, an infectious bacterium.
Molecular Weight:	118.13
Molecular Formula:	C5H10O3
Canonical SMILES:	CC(C(C)O)C(=O)O
InChI:	InChI=1S/C5H10O3/c1-3(4(2)6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/t3-,4-/m0/s1
InChI Key:	VEXDRERIMPLZLU-IMJSIDKUSA-N
References:	Heil, M. et al. J. Chrom. B., Biomed. Sci. App., 739, 313 (2000); Varga, Z. et al. Tetrahedron Lett., 42, 5283 (2001).

Complexity:	89.7
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	2
Defined Bond Stereocenter Count:	0
Exact Mass:	118.062994177
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	118.062994177
Rotatable Bond Count:	2
Topological Polar Surface Area:	57.5Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0