Molecule ID: 11234718

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

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

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

SELFIES: [C][C][Branch1][C][C][C][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/C20H29N3O5/c1-12(2)10-15(21)19(26)23-9-3-4-17(23)18(25)22-16(20(27)28)11-13-5-7-14(24)8-6-13/h5-8,12,15-17,24H,3-4,9-11,21H2,1-2H3,(H,22,25)(H,27,28)/t15-,16-,17-/m0/s1

Molecular Properties:
- Polar Surface Area: 133.0 Ų
- LogP: -1.6