(S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(acetylthio)methyl-1-oxoprolyl]-(S)-alanine benzyl ester

Properties Image MNX_ID MNXM31858 reference chebi:431 formula C25H28N2O7S global charge 0 mol weight 500.573 InChIKey VTZRKUFAIWPNRI-QOLSWGAYSA-N InChI InChI=1S/C25H28N2O7S/c1-15(25(30)32-12-17-6-4-3-5-7-17)26-24(29)20-11-19(21(27(20)31)13-35-16(2)28)18-8-9-22-23(10-18)34-14-33-22/h3-10,15,19-21,31H,11-14H2,1-2H3,(H,26,29)/t15-,19?,20-,21?/m0/s1 SMILES CC(=O)SCC1C(C2=CC3=C(C=C2)OCO3)C[C@@H](C(=O)N[C@@H](C)C(=O)OCC2=CC=CC=C2)N1O MNX internals InChI (mnx) InChI=1/C25H28N2O7S/c1-15(25(30)32-12-17-6-4-3-5-7-17)26-24(29)20-11-19(21(27(20)31)13-35-16(2)28)18-8-9-22-23(10-18)34-14-33-22/h3-10,15,19-21,31H,11-14H2,1-2H3,(H,26,29)/t15-,19?,20-,21?/m0/s1 SMILES (mnx) [CH3:1][C@@H:15]([C:25](=[O:30])[O:32][CH2:12][C:17]1=[CH:6][CH:4]=[CH:3][CH:5]=[CH:7]1)[N:26]=[C:24]([C@@H:20]1[CH2:11][CH:19]([C:18]2=[CH:10][C:23]3=[C:22]([CH:9]=[CH:8]2)[O:33][CH2:14][O:34]3)[CH:21]([CH2:13][S:35][C:16]([CH3:2])=[O:28])[N:27]1[OH:31])[OH:29]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 0 in models (compartimentalized) 0