Molecule ID: 88513

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

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

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

SELFIES: [C][C][Branch1][C][C][C][C@H1][Branch1][S][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][Branch1][C][C][C][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/C21H33N3O5/c1-12(2)9-16(22)19(26)23-17(10-13(3)4)20(27)24-18(21(28)29)11-14-5-7-15(25)8-6-14/h5-8,12-13,16-18,25H,9-11,22H2,1-4H3,(H,23,26)(H,24,27)(H,28,29)/t16-,17-,18-/m0/s1

Molecular Properties:
- Polar Surface Area: 142.0 Ų
- LogP: -1.3