Molecule ID: 71464638

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

Description: The molecule is a tripeptide composed of L-leucine, L-threonine 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-threonine 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@@H](C)O

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@@H1][Branch1][C][C][O]

InChI: InChI=1S/C14H25N3O7/c1-6(2)4-8(15)12(21)17-11(7(3)18)13(22)16-9(14(23)24)5-10(19)20/h6-9,11,18H,4-5,15H2,1-3H3,(H,16,22)(H,17,21)(H,19,20)(H,23,24)/t7-,8+,9+,11+/m1/s1

Molecular Properties:
- Polar Surface Area: 179.0 Ų
- LogP: -4.5