[(2S)-1-oxidanylidene-1-(propan-2-ylamino)propan-2-yl] 4-methylsulfanyl-3-nitro-benzoate

Systemtic Name: [(2S)-1-oxidanylidene-1-(propan-2-ylamino)propan-2-yl] 4-methylsulfanyl-3-nitro-benzoate Openeye Name: [(1S)-2-(isopropylamino)-1-methyl-2-oxo-ethyl] 4-methylsulfanyl-3-nitro-benzoate CAS Name: 4-(methylthio)-3-nitrobenzoic acid [(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] ester IUPAC Name: [(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-methylsulfanyl-3-nitrobenzoate Traditional Name: 4-(methylthio)-3-nitro-benzoic acid [(1S)-2-(isopropylamino)-2-keto-1-methyl-ethyl] ester Formula: C14H18N2O5S MolecularWeight: 326.36812

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)NC(=O)C(C)OC(=O)C1=CC(=C(C=C1)SC)[N+](=O)[O-]

Isomeric SMILES

C[C@@H](C(=O)NC(C)C)OC(=O)C1=CC(=C(C=C1)SC)[N+](=O)[O-]

InChI

InChI=1S/C14H18N2O5S/c1-8(2)15-13(17)9(3)21-14(18)10-5-6-12(22-4)11(7-10)16(19)20/h5-9H,1-4H3,(H,15,17)/t9-/m0/s1