Molecule ID: 71728358

IUPAC Name: (3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4-oxobutanoic acid

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

SMILES: N[C@@H](Cc1ccccc1)C(O)=N[C@@H](CC(=O)O)C(O)=N[C@@H](CS)C(=O)O

SELFIES: [N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][S][C][=Branch1][C][=O][O]

InChI: InChI=1S/C16H21N3O6S/c17-10(6-9-4-2-1-3-5-9)14(22)18-11(7-13(20)21)15(23)19-12(8-26)16(24)25/h1-5,10-12,26H,6-8,17H2,(H,18,22)(H,19,23)(H,20,21)(H,24,25)/t10-,11-,12-/m0/s1

Molecular Properties:
- Polar Surface Area: 160.0 Ų
- LogP: -2.9