Molecule ID: 71464639

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

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

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

SELFIES: [C][C][Branch1][C][C][C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C@H1][Branch2][Ring1][Ring2][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C]

InChI: InChI=1S/C15H27N3O6/c1-7(2)5-9(16)13(21)18-12(8(3)4)14(22)17-10(15(23)24)6-11(19)20/h7-10,12H,5-6,16H2,1-4H3,(H,17,22)(H,18,21)(H,19,20)(H,23,24)/t9-,10-,12-/m0/s1

Molecular Properties:
- Polar Surface Area: 159.0 Ų
- LogP: -3.9