Molecule ID: 439224

IUPAC Name: (2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid

Description: The molecule is a dipeptide that is the N-(beta-alanyl) derivative of L-histidine. It has a role as an anticonvulsant, an antioxidant, an antineoplastic agent, a human metabolite, a Daphnia magna metabolite and a mouse metabolite. It is a conjugate acid of a carnosinate. It is a tautomer of a carnosine zwitterion.

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

SELFIES: [N][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/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1

Molecular Properties:
- Polar Surface Area: 121.0 Ų
- LogP: -4.0