Molecule ID: 6993092

IUPAC Name: (2S)-2-[[(2S)-2-azaniumyl-3-(1H-imidazol-5-yl)propanoyl]amino]propanoate

Description: The molecule is a dipeptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of His-Ala. Major species at pH 7.3. It has a role as a metabolite. It is a tautomer of a His-Ala.

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

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

InChI: InChI=1S/C9H14N4O3/c1-5(9(15)16)13-8(14)7(10)2-6-3-11-4-12-6/h3-5,7H,2,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/t5-,7-/m0/s1

Molecular Properties:
- Polar Surface Area: 126.0 Ų
- LogP: -2.8