4-nitro-2-[[4-(2-oxidanylidene-2-sulfanyl-ethyl)-1-prop-2-enoxycarbonyl-pyrrolidin-2-yl]carbonylamino]benzoic acid

Systemtic Name: 4-nitro-2-[[4-(2-oxidanylidene-2-sulfanyl-ethyl)-1-prop-2-enoxycarbonyl-pyrrolidin-2-yl]carbonylamino]benzoic acid Openeye Name: 2-[[1-allyloxycarbonyl-4-(2-oxo-2-sulfanyl-ethyl)pyrrolidine-2-carbonyl]amino]-4-nitro-benzoic acid CAS Name: 2-[[[4-(2-mercapto-2-oxoethyl)-1-[oxo(prop-2-enoxy)methyl]-2-pyrrolidinyl]-oxomethyl]amino]-4-nitrobenzoic acid IUPAC Name: 4-nitro-2-[[4-(2-oxo-2-sulfanylethyl)-1-prop-2-enoxycarbonylpyrrolidine-2-carbonyl]amino]benzoic acid Traditional Name: 2-[[1-allyloxycarbonyl-4-(2-keto-2-mercapto-ethyl)prolyl]amino]-4-nitro-benzoic acid Formula: C18H19N3O8S MolecularWeight: 437.42376

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Descriptors Computed from Structure

Canonical SMILES:

C=CCOC(=O)N1CC(CC1C(=O)NC2=C(C=CC(=C2)[N+](=O)[O-])C(=O)O)CC(=O)S

Isomeric SMILES

C=CCOC(=O)N1CC(CC1C(=O)NC2=C(C=CC(=C2)[N+](=O)[O-])C(=O)O)CC(=O)S

InChI

InChI=1S/C18H19N3O8S/c1-2-5-29-18(26)20-9-10(7-15(22)30)6-14(20)16(23)19-13-8-11(21(27)28)3-4-12(13)17(24)25/h2-4,8,10,14H,1,5-7,9H2,(H,19,23)(H,22,30)(H,24,25)