Molecule ID: 71464668

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

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

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

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

InChI: InChI=1S/C26H42N4O6/c1-7-16(6)21(27)24(33)28-19(12-14(2)3)23(32)30-22(15(4)5)25(34)29-20(26(35)36)13-17-8-10-18(31)11-9-17/h8-11,14-16,19-22,31H,7,12-13,27H2,1-6H3,(H,28,33)(H,29,34)(H,30,32)(H,35,36)/t16-,19-,20-,21-,22-/m0/s1

Molecular Properties:
- Polar Surface Area: 171.0 Ų
- LogP: -0.7