Molecule ID: 71728354

IUPAC Name: (2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

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

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

SELFIES: [C][C@H1][Branch1][#C][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C@@H1][Branch1][C][C][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/C13H21N5O5/c1-6(17-12(21)10(14)7(2)19)11(20)18-9(13(22)23)3-8-4-15-5-16-8/h4-7,9-10,19H,3,14H2,1-2H3,(H,15,16)(H,17,21)(H,18,20)(H,22,23)/t6-,7+,9-,10-/m0/s1

Molecular Properties:
- Polar Surface Area: 170.0 Ų
- LogP: -4.4