Molecule ID: 25246409

IUPAC Name: (2S)-2-amino-5-[[(2R)-3-[(Z)-C-benzyl-N-hydroxycarbonimidoyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

Description: The molecule is a glutathione conjugate in which the mercapto hydrogen of glutathione has been replaced by an N-hydroxy-2-phenylethanimidoyl group. It is a N-hydroxyimidothioate and a glutathione conjugate. It is a conjugate acid of a (Z)-1-(glutathione-S-yl)-2-phenylacetohydroximate(1-).

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

SELFIES: [N][C@@H1][Branch2][Ring2][=Branch1][C][C][C][Branch1][C][O][=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][C][=Branch1][C][=O][O]

InChI: InChI=1S/C18H24N4O7S/c19-12(18(27)28)6-7-14(23)21-13(17(26)20-9-16(24)25)10-30-15(22-29)8-11-4-2-1-3-5-11/h1-5,12-13,29H,6-10,19H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)/b22-15-/t12-,13-/m0/s1

Molecular Properties:
- Polar Surface Area: 217.0 Ų
- LogP: -2.5