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

Systemtic Name: [(2S)-1-[[2-[(2S)-butan-2-yl]phenyl]amino]-1-oxidanylidene-propan-2-yl] 4-methylsulfanyl-3-nitro-benzoate Openeye Name: [(1S)-1-methyl-2-[2-[(1S)-1-methylpropyl]anilino]-2-oxo-ethyl] 4-methylsulfanyl-3-nitro-benzoate CAS Name: 4-(methylthio)-3-nitrobenzoic acid [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] ester IUPAC Name: [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate Traditional Name: 4-(methylthio)-3-nitro-benzoic acid [(1S)-2-keto-1-methyl-2-[2-[(1S)-1-methylpropyl]anilino]ethyl] ester Formula: C21H24N2O5S MolecularWeight: 416.49066

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C1=CC=CC=C1NC(=O)C(C)OC(=O)C2=CC(=C(C=C2)SC)[N+](=O)[O-]

Isomeric SMILES

CC[C@H](C)C1=CC=CC=C1NC(=O)[C@H](C)OC(=O)C2=CC(=C(C=C2)SC)[N+](=O)[O-]

InChI

InChI=1S/C21H24N2O5S/c1-5-13(2)16-8-6-7-9-17(16)22-20(24)14(3)28-21(25)15-10-11-19(29-4)18(12-15)23(26)27/h6-14H,5H2,1-4H3,(H,22,24)/t13-,14-/m0/s1