Molecule ID: 86583359

IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanedioic acid

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

SMILES: N[C@@H](Cc1ccccc1)C(O)=N[C@@H](Cc1ccc(O)cc1)C(O)=N[C@@H](CC(=O)O)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][=N][C][C][=C][C][=C][Branch1][C][O][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/C22H25N3O7/c23-16(10-13-4-2-1-3-5-13)20(29)24-17(11-14-6-8-15(26)9-7-14)21(30)25-18(22(31)32)12-19(27)28/h1-9,16-18,26H,10-12,23H2,(H,24,29)(H,25,30)(H,27,28)(H,31,32)/t16-,17-,18-/m0/s1

Molecular Properties:
- Polar Surface Area: 179.0 Ų
- LogP: -3.2