Molecule ID: 90657214

IUPAC Name: 2-[[(2R)-2-azaniumyl-3-[(E)-N-hydroxy-C-(1H-indol-3-ylmethyl)carbonimidoyl]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-[(E)-N-hydroxy-2-(indol-3-yl)ethanimidoyl]-L-cysteinylglycine; major species at pH 7.3. It is a tautomer of a S-[(E)-N-hydroxy-2-(indol-3-yl)ethanimidoyl]-L-cysteinylglycine.

SMILES: N[C@@H](CS/C(Cc1c[nH]c2ccccc12)=N/O)C(O)=NCC(=O)O

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

InChI: InChI=1S/C15H18N4O4S/c16-11(15(22)18-7-14(20)21)8-24-13(19-23)5-9-6-17-12-4-2-1-3-10(9)12/h1-4,6,11,17,23H,5,7-8,16H2,(H,18,22)(H,20,21)/b19-13+/t11-/m0/s1

Molecular Properties:
- Polar Surface Area: 171.0 Ų
- LogP: -1.0