Molecule ID: 71464656

IUPAC Name: 4-[5-[(2S)-2-amino-2-carboxyethyl]-1H-imidazol-2-yl]-2-(trimethylazaniumyl)butanoate

Description: The molecule is a L-histidine derivative that is L-histidine substituted at poisition 2 (on the imidazole ring) by a 3-carboxylato-3-(trimethylammonio)propyl group. It is an amino-acid betaine, a L-histidine derivative and a non-proteinogenic L-alpha-amino acid.

SMILES: C[N+](C)(C)C(CCc1ncc(C[C@H](N)C(=O)O)[nH]1)C(=O)[O-]

SELFIES: [C][N+1][Branch1][C][C][Branch1][C][C][C][Branch2][Ring1][=Branch1][C][C][C][=N][C][=C][Branch1][O][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][NH1][Ring1][O][C][=Branch1][C][=O][O-1]

InChI: InChI=1S/C13H22N4O4/c1-17(2,3)10(13(20)21)4-5-11-15-7-8(16-11)6-9(14)12(18)19/h7,9-10H,4-6,14H2,1-3H3,(H2-,15,16,18,19,20,21)/t9-,10?/m0/s1

Molecular Properties:
- Polar Surface Area: 132.0 Ų
- LogP: -2.2