Molecule ID: 6857402

IUPAC Name: (2R,3S)-2-hydroxy-3-propan-2-ylbutanedioate

Description: The molecule is a 3-isopropylmalate(2-). It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a (2R,3S)-3-isopropylmalic acid.

SMILES: CC(C)[C@H](C(=O)[O-])[C@@H](O)C(=O)[O-]

SELFIES: [C][C][Branch1][C][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@@H1][Branch1][C][O][C][=Branch1][C][=O][O-1]

InChI: InChI=1S/C7H12O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-5,8H,1-2H3,(H,9,10)(H,11,12)/p-2/t4-,5+/m0/s1

Molecular Properties:
- Polar Surface Area: 101.0 Ų
- LogP: 1.3