Molecule ID: 25246410

IUPAC Name: 2-[[(2R)-2-azaniumyl-3-[(Z)-C-benzyl-N-hydroxycarbonimidoyl]sulfanylpropanoyl]amino]acetate

Description: The molecule is a dipeptide zwitterion resulting from transfer of a proton from the carboxy to the amino group of S-[(Z)-N-hydroxy-2-phenylethanimidoyl]-L-cysteinylglycine; major species at pH 7.3. It is a tautomer of a S-[(Z)-N-hydroxy-2-phenylethanimidoyl]-L-cysteinylglycine.

SMILES: N[C@@H](CS/C(Cc1ccccc1)=N\O)C(O)=NCC(=O)O

SELFIES: [N][C@@H1][Branch1][P][C][S][/C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][\O][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O]

InChI: InChI=1S/C13H17N3O4S/c14-10(13(19)15-7-12(17)18)8-21-11(16-20)6-9-4-2-1-3-5-9/h1-5,10,20H,6-8,14H2,(H,15,19)(H,17,18)/b16-11-/t10-/m0/s1

Molecular Properties:
- Polar Surface Area: 155.0 Ų
- LogP: -1.1