Molecule ID: 90657684

IUPAC Name: (2S)-2-(4-azaniumylbutanoylamino)-3-(1H-imidazol-5-yl)propanoate

Description: The molecule is a zwitterion arising from transfer of a proton from the carboxy to the amino group of L-homocarnosine; major species at pH 7.3. It is a N-acyl-L-alpha-amino acid anion and a dipeptide zwitterion. It is a tautomer of a L-homocarnosine.

SMILES: NCCCC(O)=N[C@@H](Cc1cnc[nH]1)C(=O)O

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

InChI: InChI=1S/C10H16N4O3/c11-3-1-2-9(15)14-8(10(16)17)4-7-5-12-6-13-7/h5-6,8H,1-4,11H2,(H,12,13)(H,14,15)(H,16,17)/t8-/m0/s1

Molecular Properties:
- Polar Surface Area: 126.0 Ų
- LogP: -3.0