3-[[4-ethanoylsulfanyl-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-2-yl]carbonylamino]benzoic acid

Systemtic Name: 3-[[4-ethanoylsulfanyl-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-2-yl]carbonylamino]benzoic acid Openeye Name: 3-[[4-acetylsulfanyl-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carbonyl]amino]benzoic acid CAS Name: 3-[[[4-(acetylthio)-1-[(4-nitrophenyl)methoxy-oxomethyl]-2-pyrrolidinyl]-oxomethyl]amino]benzoic acid IUPAC Name: 3-[[4-acetylsulfanyl-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carbonyl]amino]benzoic acid Traditional Name: 3-[[4-(acetylthio)-1-(4-nitrobenzyl)oxycarbonyl-prolyl]amino]benzoic acid Formula: C22H21N3O8S MolecularWeight: 487.48244

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)SC1CC(N(C1)C(=O)OCC2=CC=C(C=C2)[N+](=O)[O-])C(=O)NC3=CC=CC(=C3)C(=O)O

Isomeric SMILES

CC(=O)SC1CC(N(C1)C(=O)OCC2=CC=C(C=C2)[N+](=O)[O-])C(=O)NC3=CC=CC(=C3)C(=O)O

InChI

InChI=1S/C22H21N3O8S/c1-13(26)34-18-10-19(20(27)23-16-4-2-3-15(9-16)21(28)29)24(11-18)22(30)33-12-14-5-7-17(8-6-14)25(31)32/h2-9,18-19H,10-12H2,1H3,(H,23,27)(H,28,29)