Molecule ID: 6992010

IUPAC Name: (2S)-2-[[(2S)-2-azaniumyl-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoate

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

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

SELFIES: [C][C][Branch1][C][C][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/C12H20N4O3/c1-7(2)3-10(12(18)19)16-11(17)9(13)4-8-5-14-6-15-8/h5-7,9-10H,3-4,13H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)/t9-,10-/m0/s1

Molecular Properties:
- Polar Surface Area: 126.0 Ų
- LogP: -1.5