Molecule ID: 44232355

IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid

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

SMILES: CC(C)[C@H](N=C(O)[C@@H](N)Cc1ccccc1)C(O)=N[C@@H](CC(=O)O)C(=O)O

SELFIES: [C][C][Branch1][C][C][C@H1][Branch2][Ring1][Ring1][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][=C][C][=C][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/C18H25N3O6/c1-10(2)15(17(25)20-13(18(26)27)9-14(22)23)21-16(24)12(19)8-11-6-4-3-5-7-11/h3-7,10,12-13,15H,8-9,19H2,1-2H3,(H,20,25)(H,21,24)(H,22,23)(H,26,27)/t12-,13-,15-/m0/s1

Molecular Properties:
- Polar Surface Area: 159.0 Ų
- LogP: -3.1