Molecule ID: 71464637

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

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

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

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

InChI: InChI=1S/C13H25N3O5/c1-6(2)5-9(14)11(18)16-10(8(4)17)12(19)15-7(3)13(20)21/h6-10,17H,5,14H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t7-,8+,9-,10-/m0/s1

Molecular Properties:
- Polar Surface Area: 142.0 Ų
- LogP: -3.6