Molecule ID: 71464670

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

Description: The molecule is a tripeptide composed of L-leucine L-alanine, 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-alanine and a L-aspartic acid.

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

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

InChI: InChI=1S/C13H23N3O6/c1-6(2)4-8(14)12(20)15-7(3)11(19)16-9(13(21)22)5-10(17)18/h6-9H,4-5,14H2,1-3H3,(H,15,20)(H,16,19)(H,17,18)(H,21,22)/t7-,8-,9-/m0/s1

Molecular Properties:
- Polar Surface Area: 159.0 Ų
- LogP: -4.2