Molecule ID: 71464630

IUPAC Name: (2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid

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

SMILES: CSCC[C@H](N=C(O)[C@@H](N)CC(=O)O)C(O)=N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)O

SELFIES: [C][S][C][C][C@H1][Branch1][S][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@H1][Branch1][P][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][O]

InChI: InChI=1S/C18H30N4O8S/c1-9(23)14(17(28)22-6-3-4-12(22)18(29)30)21-16(27)11(5-7-31-2)20-15(26)10(19)8-13(24)25/h9-12,14,23H,3-8,19H2,1-2H3,(H,20,26)(H,21,27)(H,24,25)(H,29,30)/t9-,10+,11+,12+,14+/m1/s1

Molecular Properties:
- Polar Surface Area: 225.0 Ų
- LogP: -6.0