[(2S)-1-[(2-methyl-6-propan-2-yl-phenyl)amino]-1-oxidanylidene-propan-2-yl] 4-methylsulfanyl-3-nitro-benzoate

Systemtic Name: [(2S)-1-[(2-methyl-6-propan-2-yl-phenyl)amino]-1-oxidanylidene-propan-2-yl] 4-methylsulfanyl-3-nitro-benzoate Openeye Name: [(1S)-2-(2-isopropyl-6-methyl-anilino)-1-methyl-2-oxo-ethyl] 4-methylsulfanyl-3-nitro-benzoate CAS Name: 4-(methylthio)-3-nitrobenzoic acid [(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] ester IUPAC Name: [(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate Traditional Name: 4-(methylthio)-3-nitro-benzoic acid [(1S)-2-(2-isopropyl-6-methyl-anilino)-2-keto-1-methyl-ethyl] ester Formula: C21H24N2O5S MolecularWeight: 416.49066

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=CC=C1)C(C)C)NC(=O)C(C)OC(=O)C2=CC(=C(C=C2)SC)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C(=CC=C1)C(C)C)NC(=O)[C@H](C)OC(=O)C2=CC(=C(C=C2)SC)[N+](=O)[O-]

InChI

InChI=1S/C21H24N2O5S/c1-12(2)16-8-6-7-13(3)19(16)22-20(24)14(4)28-21(25)15-9-10-18(29-5)17(11-15)23(26)27/h6-12,14H,1-5H3,(H,22,24)/t14-/m0/s1