Molecule ID: 10037656

IUPAC Name: (2S)-2-[4-[[(1R,2S)-2-hydroxycyclopentyl]methyl]phenyl]propanoic acid

Description: The molecule is a monocarboxylic acid that is propionic acid in which one of the hydrogens at position 2 is substituted by a 4-[(2-hydroxycyclopentyl)methyl]phenyl group (the 2S,1'R,2'S-stereoisomer. The active metabolite of loxoprofen. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, an antipyretic, a xenobiotic metabolite, a human metabolite and a drug metabolite. It is a monocarboxylic acid and a member of cyclopentanols. It derives from a propionic acid and a loxoprofen.

SMILES: C[C@H](C(=O)O)c1ccc(C[C@H]2CCC[C@@H]2O)cc1

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

InChI: InChI=1S/C15H20O3/c1-10(15(17)18)12-7-5-11(6-8-12)9-13-3-2-4-14(13)16/h5-8,10,13-14,16H,2-4,9H2,1H3,(H,17,18)/t10-,13+,14-/m0/s1

Molecular Properties:
- Polar Surface Area: 57.5 Ų
- LogP: 2.7