Molecule ID: 138911167

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

Description: The molecule is an N-acetyl-L-amino acid that is L-cysteine in which the hydrogen of the thiol group has been replace by a 1,2-dicarboxyethyl group. The first metabolite in the disposal of S-(2-succino)-L-cysteine by Bacillus subtilis. It is a N-acetyl-L-amino acid, a L-cysteine derivative and a tricarboxylic acid. It is a conjugate acid of a N-acetyl-S-(2-succino)-L-cysteine(3-).

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

SELFIES: [C][C][Branch1][C][O][=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/C9H13NO7S/c1-4(11)10-5(8(14)15)3-18-6(9(16)17)2-7(12)13/h5-6H,2-3H2,1H3,(H,10,11)(H,12,13)(H,14,15)(H,16,17)/t5-,6?/m0/s1

Molecular Properties:
- Polar Surface Area: 166.0 Ų
- LogP: -1.1