Molecule ID: 25253315

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

Description: The molecule is a tripeptide composed of L-leucine, L-threonine and L-serine 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-serine.

SMILES: CC(C)C[C@H](N)C(O)=N[C@H](C(O)=N[C@@H](CO)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][S][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][O]

InChI: InChI=1S/C13H25N3O6/c1-6(2)4-8(14)11(19)16-10(7(3)18)12(20)15-9(5-17)13(21)22/h6-10,17-18H,4-5,14H2,1-3H3,(H,15,20)(H,16,19)(H,21,22)/t7-,8+,9+,10+/m1/s1

Molecular Properties:
- Polar Surface Area: 162.0 Ų
- LogP: -4.7