Molecule ID: 444394

IUPAC Name: 4-[[4-[(1R,2S,4S)-2-hydroxy-4-phenylcyclohexyl]benzoyl]amino]butanoic acid

Description: The molecule is a gamma-aminobutyric acid (GABA)-based hapten where a 4-substituted benzoyl group is attached to nitrogen. It has a role as a hapten. It is a monocarboxylic acid, a member of cyclohexanols and a N-acyl-gamma-aminobutyric acid. It derives from a gamma-aminobutyric acid.

SMILES: O=C(O)CCCNC(=O)c1ccc([C@H]2CC[C@H](c3ccccc3)C[C@@H]2O)cc1

SELFIES: [O][=C][Branch1][C][O][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][C@H1][C][C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Ring1][N][O][C][=C][Ring2][Ring1][Ring1]

InChI: InChI=1S/C23H27NO4/c25-21-15-19(16-5-2-1-3-6-16)12-13-20(21)17-8-10-18(11-9-17)23(28)24-14-4-7-22(26)27/h1-3,5-6,8-11,19-21,25H,4,7,12-15H2,(H,24,28)(H,26,27)/t19-,20+,21-/m0/s1

Molecular Properties:
- Polar Surface Area: 86.6 Ų
- LogP: 3.3