Molecule ID: 138911166

IUPAC Name: 2-[(2R)-2-acetamido-2-carboxylatoethyl]sulfanylbutanedioate

Description: The molecule is a tricarboxylic acid trianion resulting from the deprotonation of all three hydroxy groups of N-acetyl-S-(2-succino)-L-cysteine. The major species at pH 7.3. It is a conjugate base of a N-acetyl-S-(2-succino)-L-cysteine.

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

SELFIES: [C][C][Branch1][C][O-1][=N][C@@H1][Branch1][P][C][S][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O-1]

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)/p-3/t5-,6?/m0/s1

Molecular Properties:
- Polar Surface Area: 175.0 Ų
- LogP: 0.9