[2-(tert-butylcarbamoylamino)-2-oxidanylidene-ethyl] 4-(3-methylbutylsulfanyl)-3-nitro-benzoate

Systemtic Name: [2-(tert-butylcarbamoylamino)-2-oxidanylidene-ethyl] 4-(3-methylbutylsulfanyl)-3-nitro-benzoate Openeye Name: [2-(tert-butylcarbamoylamino)-2-oxo-ethyl] 4-isopentylsulfanyl-3-nitro-benzoate CAS Name: 4-(3-methylbutylthio)-3-nitrobenzoic acid [2-[[(tert-butylamino)-oxomethyl]amino]-2-oxoethyl] ester IUPAC Name: [2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-(3-methylbutylsulfanyl)-3-nitrobenzoate Traditional Name: 4-(isoamylthio)-3-nitro-benzoic acid [2-(tert-butylcarbamoylamino)-2-keto-ethyl] ester Formula: C19H27N3O6S MolecularWeight: 425.49918

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCSC1=C(C=C(C=C1)C(=O)OCC(=O)NC(=O)NC(C)(C)C)[N+](=O)[O-]

Isomeric SMILES

CC(C)CCSC1=C(C=C(C=C1)C(=O)OCC(=O)NC(=O)NC(C)(C)C)[N+](=O)[O-]

InChI

InChI=1S/C19H27N3O6S/c1-12(2)8-9-29-15-7-6-13(10-14(15)22(26)27)17(24)28-11-16(23)20-18(25)21-19(3,4)5/h6-7,10,12H,8-9,11H2,1-5H3,(H2,20,21,23,25)