Molecule ID: 118987329

IUPAC Name: (2R)-2-amino-3-(1,4-dihydroxynonan-3-ylsulfanyl)propanoic acid

Description: The molecule is an L-cysteine derivative in which the sulfur atom carries a 1,4-dihydroxynonan-3-yl substituent. It has been synthesised by reaction of (E)-4-hydroxynon-2-enal (HNE) with L-cysteine, the sulfur atom of cysteine reacting with the double bond function of HNE via formation of a Michael adduct.

SMILES: CCCCCC(O)C(CCO)SC[C@H](N)C(=O)O

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

InChI: InChI=1S/C12H25NO4S/c1-2-3-4-5-10(15)11(6-7-14)18-8-9(13)12(16)17/h9-11,14-15H,2-8,13H2,1H3,(H,16,17)/t9-,10?,11?/m0/s1

Molecular Properties:
- Polar Surface Area: 129.0 Ų
- LogP: -1.3