Molecule ID: 49864613

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

Description: The molecule is a tripeptide composed of two L-leucine units joined to L-aspartic acid by a peptide linkage. It has a role as a metabolite. It derives from a L-leucine and a L-aspartic acid.

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

SELFIES: [C][C][Branch1][C][C][C][C@H1][Branch1][S][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][Branch1][C][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/C16H29N3O6/c1-8(2)5-10(17)14(22)18-11(6-9(3)4)15(23)19-12(16(24)25)7-13(20)21/h8-12H,5-7,17H2,1-4H3,(H,18,22)(H,19,23)(H,20,21)(H,24,25)/t10-,11-,12-/m0/s1

Molecular Properties:
- Polar Surface Area: 159.0 Ų
- LogP: -3.1