Molecule ID: 71728353

IUPAC Name: (2S)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid

Description: The molecule is a tripeptide composed of L-threonine, L-proline, and L-tyrosine joined by peptide linkages. It has a role as a metabolite. It derives from a L-threonine, a L-proline and a L-tyrosine.

SMILES: C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(O)=N[C@@H](Cc1ccc(O)cc1)C(=O)O

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

InChI: InChI=1S/C18H25N3O6/c1-10(22)15(19)17(25)21-8-2-3-14(21)16(24)20-13(18(26)27)9-11-4-6-12(23)7-5-11/h4-7,10,13-15,22-23H,2-3,8-9,19H2,1H3,(H,20,24)(H,26,27)/t10-,13+,14+,15+/m1/s1

Molecular Properties:
- Polar Surface Area: 153.0 Ų
- LogP: -2.9