Molecule ID: 71464590

IUPAC Name: (2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid

Description: The molecule is a tripeptide composed of two L-glutamic acid units and L-isoleucine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-glutamic acid and a L-isoleucine.

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

SELFIES: [C][C][C@H1][Branch1][C][C][C@H1][Branch2][Ring1][S][N][=C][Branch1][C][O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]

InChI: InChI=1S/C16H27N3O8/c1-3-8(2)13(16(26)27)19-15(25)10(5-7-12(22)23)18-14(24)9(17)4-6-11(20)21/h8-10,13H,3-7,17H2,1-2H3,(H,18,24)(H,19,25)(H,20,21)(H,22,23)(H,26,27)/t8-,9-,10-,13-/m0/s1

Molecular Properties:
- Polar Surface Area: 196.0 Ų
- LogP: -3.3