[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxidanylidene-ethyl] 4-(3-methylbutylsulfanyl)-3-nitro-benzoate

Systemtic Name: [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxidanylidene-ethyl] 4-(3-methylbutylsulfanyl)-3-nitro-benzoate Openeye Name: [2-[[(1S)-1-methylpropyl]carbamoylamino]-2-oxo-ethyl] 4-isopentylsulfanyl-3-nitro-benzoate CAS Name: 4-(3-methylbutylthio)-3-nitrobenzoic acid [2-[[[[(2S)-butan-2-yl]amino]-oxomethyl]amino]-2-oxoethyl] ester IUPAC Name: [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 4-(3-methylbutylsulfanyl)-3-nitrobenzoate Traditional Name: 4-(isoamylthio)-3-nitro-benzoic acid [2-keto-2-[[(1S)-1-methylpropyl]carbamoylamino]ethyl] ester Formula: C19H27N3O6S MolecularWeight: 425.49918

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)NC(=O)NC(=O)COC(=O)C1=CC(=C(C=C1)SCCC(C)C)[N+](=O)[O-]

Isomeric SMILES

CC[C@H](C)NC(=O)NC(=O)COC(=O)C1=CC(=C(C=C1)SCCC(C)C)[N+](=O)[O-]

InChI

InChI=1S/C19H27N3O6S/c1-5-13(4)20-19(25)21-17(23)11-28-18(24)14-6-7-16(15(10-14)22(26)27)29-9-8-12(2)3/h6-7,10,12-13H,5,8-9,11H2,1-4H3,(H2,20,21,23,25)/t13-/m0/s1