Molecule ID: 5486971

IUPAC Name: (3S)-3-(aminomethyl)-5-methylhexanoic acid

Description: The molecule is a gamma-amino acid that is gamma-aminobutyric acid (GABA) carrying an isobutyl substitutent at the beta-position (the S-enantiomer). Binds with high affinity to the alpha2-delta site (an auxiliary subunit of voltage-gated calcium channels) in central nervous system tissues. It has a role as an anticonvulsant and a calcium channel blocker. It derives from a gamma-aminobutyric acid.

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

SELFIES: [C][C][Branch1][C][C][C][C@H1][Branch1][Ring1][C][N][C][C][=Branch1][C][=O][O]

InChI: InChI=1S/C8H17NO2/c1-6(2)3-7(5-9)4-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)/t7-/m0/s1

Molecular Properties:
- Polar Surface Area: 63.3 Ų
- LogP: -1.6