Molecule ID: 25060473

IUPAC Name: 2-[(2R)-2-amino-2-carboxyethyl]sulfanylbutanedioic acid

Description: The molecule is an L-cysteine thioether that is L-cysteine in which the hydrogen of the thiol group has been replaced by a 1,2-dicarboxyethyl group. It is a chemical modification which occurs in tissue proteins and formed by a Michael addition of cysteine to fumaric acid. It has a role as a Maillard reaction product and a human metabolite. It is a L-cysteine thioether and a tricarboxylic acid.

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

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

InChI: InChI=1S/C7H11NO6S/c8-3(6(11)12)2-15-4(7(13)14)1-5(9)10/h3-4H,1-2,8H2,(H,9,10)(H,11,12)(H,13,14)/t3-,4?/m0/s1

Molecular Properties:
- Polar Surface Area: 163.0 Ų
- LogP: -3.6