Molecule ID: 9968846

IUPAC Name: (2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid

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

SMILES: CC(C)C[C@H](N)C(O)=N[C@H](C(O)=N[C@@H](CCC(=N)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][Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=N][O][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][O]

InChI: InChI=1S/C15H28N4O6/c1-7(2)6-9(16)13(22)19-12(8(3)20)14(23)18-10(15(24)25)4-5-11(17)21/h7-10,12,20H,4-6,16H2,1-3H3,(H2,17,21)(H,18,23)(H,19,22)(H,24,25)/t8-,9+,10+,12+/m1/s1

Molecular Properties:
- Polar Surface Area: 185.0 Ų
- LogP: -4.8