Molecule ID: 6971061

IUPAC Name: (2S)-2-azaniumyl-3-(3-methylimidazol-4-yl)propanoate

Description: The molecule is a L-histidine derivative that is L-histidine substituted by a methyl group at position 3 on the imidazole ring; major species at pH 7.3. It is a L-histidine derivative, a non-proteinogenic L-alpha-amino acid and a zwitterion. It is a tautomer of a N(pros)-methyl-L-histidine.

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

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

InChI: InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1

Molecular Properties:
- Polar Surface Area: 85.6 Ų
- LogP: -2.6