Molecule ID: 71464692

IUPAC Name: (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

Description: The molecule is a tripeptide composed of L-leucine, L-asparagine and L-histidine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-leucine, a L-asparagine and a L-histidine.

SMILES: CC(C)C[C@H](N)C(O)=N[C@@H](CC(=N)O)C(O)=N[C@@H](Cc1cnc[nH]1)C(=O)O

SELFIES: [C][C][Branch1][C][C][C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=N][O][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][O]

InChI: InChI=1S/C16H26N6O5/c1-8(2)3-10(17)14(24)21-11(5-13(18)23)15(25)22-12(16(26)27)4-9-6-19-7-20-9/h6-8,10-12H,3-5,17H2,1-2H3,(H2,18,23)(H,19,20)(H,21,24)(H,22,25)(H,26,27)/t10-,11-,12-/m0/s1

Molecular Properties:
- Polar Surface Area: 193.0 Ų
- LogP: -3.9