Molecule ID: 71464643

IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propanoyl]amino]butanedioic acid

Description: The molecule is a tripeptide composed of L-methionine, L-alanine and L-aspartic acid joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-methionine, a L-alanine and a L-aspartic acid.

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

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

InChI: InChI=1S/C12H21N3O6S/c1-6(14-11(19)7(13)3-4-22-2)10(18)15-8(12(20)21)5-9(16)17/h6-8H,3-5,13H2,1-2H3,(H,14,19)(H,15,18)(H,16,17)(H,20,21)/t6-,7-,8-/m0/s1

Molecular Properties:
- Polar Surface Area: 184.0 Ų
- LogP: -3.7