Molecule ID: 192301

IUPAC Name: 6-[(4R,5R)-2-oxo-5-(sulfanylmethyl)imidazolidin-4-yl]hexanoic acid

Description: The molecule is a member of the class of imidazolidinones that is dethiobiotin carrying a mercapto substituent at position 9. An intermediate in the biosynthesis of biotin. It has a role as an Escherichia coli metabolite. It is a monocarboxylic acid, a member of ureas, an imidazolidinone and a thiol. It derives from a (4R,5S)-dethiobiotin.

SMILES: O=C(O)CCCCC[C@H]1N=C(O)N[C@H]1CS

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

InChI: InChI=1S/C10H18N2O3S/c13-9(14)5-3-1-2-4-7-8(6-16)12-10(15)11-7/h7-8,16H,1-6H2,(H,13,14)(H2,11,12,15)/t7-,8+/m1/s1

Molecular Properties:
- Polar Surface Area: 79.4 Ų
- LogP: 0.7