[2-[[(2S)-butan-2-yl]amino]-2-oxidanylidene-ethyl] 5-nitro-2-phenylsulfanyl-benzoate

Systemtic Name: [2-[[(2S)-butan-2-yl]amino]-2-oxidanylidene-ethyl] 5-nitro-2-phenylsulfanyl-benzoate Openeye Name: [2-[[(1S)-1-methylpropyl]amino]-2-oxo-ethyl] 5-nitro-2-phenylsulfanyl-benzoate CAS Name: 5-nitro-2-(phenylthio)benzoic acid [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] ester IUPAC Name: [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 5-nitro-2-phenylsulfanylbenzoate Traditional Name: 5-nitro-2-(phenylthio)benzoic acid [2-keto-2-[[(1S)-1-methylpropyl]amino]ethyl] ester Formula: C19H20N2O5S MolecularWeight: 388.4375

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)NC(=O)COC(=O)C1=C(C=CC(=C1)[N+](=O)[O-])SC2=CC=CC=C2

Isomeric SMILES

CC[C@H](C)NC(=O)COC(=O)C1=C(C=CC(=C1)[N+](=O)[O-])SC2=CC=CC=C2

InChI

InChI=1S/C19H20N2O5S/c1-3-13(2)20-18(22)12-26-19(23)16-11-14(21(24)25)9-10-17(16)27-15-7-5-4-6-8-15/h4-11,13H,3,12H2,1-2H3,(H,20,22)/t13-/m0/s1