Molecule ID: 71464654

IUPAC Name: 4-[5-[(2S)-2-azaniumyl-2-carboxylatoethyl]-1H-imidazol-2-yl]-2-(dimethylazaniumyl)butanoate

Description: The molecule is an amino acid zwitterion obtained by transfer of protons from the amino to the carboxy groups of 2-[3-carboxy-3-(dimethylamino)propyl]-L-histidine. It is a tautomer of a 2-[3-carboxy-3-(dimethylamino)propyl]-L-histidine.

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

SELFIES: [C][N][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]

InChI: InChI=1S/C12H20N4O4/c1-16(2)9(12(19)20)3-4-10-14-6-7(15-10)5-8(13)11(17)18/h6,8-9H,3-5,13H2,1-2H3,(H,14,15)(H,17,18)(H,19,20)/t8-,9?/m0/s1

Molecular Properties:
- Polar Surface Area: 141.0 Ų
- LogP: -3.9