Molecule ID: 112072

IUPAC Name: (2S)-2-(3-aminopropanoylamino)-3-(3-methylimidazol-4-yl)propanoic acid

Description: The molecule is a dipeptide comprising of beta-alanine and 3-methyl-L-histidine units. It has a role as an animal metabolite and a mouse metabolite. It is a beta-alanine derivative and a dipeptide. It is a tautomer of an anserine zwitterion.

SMILES: Cn1cncc1C[C@H](N=C(O)CCN)C(=O)O

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

InChI: InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1

Molecular Properties:
- Polar Surface Area: 110.0 Ų
- LogP: -4.0