Molecule ID: 146026578

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

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

SMILES: N[C@@H](Cc1ccccc1)C(O)=N[C@@H](Cc1cnc[nH]1)C(=O)O

SELFIES: [N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][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/C15H18N4O3/c16-12(6-10-4-2-1-3-5-10)14(20)19-13(15(21)22)7-11-8-17-9-18-11/h1-5,8-9,12-13H,6-7,16H2,(H,17,18)(H,19,20)(H,21,22)/t12-,13-/m0/s1

Molecular Properties:
- Polar Surface Area: 126.0 Ų
- LogP: -1.2