Molecule ID: 86289087

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

Description: The molecule is an amino acid zwitterion that is the conjugate base of cationic diphthine, formed via deprotonation of both carboxy groups and protonation of the primary amino group; major species at pH 7.3. It is a conjugate base of a diphthine.

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

SELFIES: [C][N+1][Branch1][C][C][Branch1][C][C][C@@H1][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: 137.0 Ų
- LogP: -1.6