Molecule ID: 71728363

IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]butanedioic acid

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

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

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

InChI: InChI=1S/C16H21N3O6/c1-9(14(22)19-12(16(24)25)8-13(20)21)18-15(23)11(17)7-10-5-3-2-4-6-10/h2-6,9,11-12H,7-8,17H2,1H3,(H,18,23)(H,19,22)(H,20,21)(H,24,25)/t9-,11-,12-/m0/s1

Molecular Properties:
- Polar Surface Area: 159.0 Ų
- LogP: -4.0