[2-[[(1R)-3-methyl-1-phenyl-butyl]amino]-2-oxidanylidene-ethyl] 4-methylsulfanyl-3-nitro-benzoate

Systemtic Name: [2-[[(1R)-3-methyl-1-phenyl-butyl]amino]-2-oxidanylidene-ethyl] 4-methylsulfanyl-3-nitro-benzoate Openeye Name: [2-[[(1R)-3-methyl-1-phenyl-butyl]amino]-2-oxo-ethyl] 4-methylsulfanyl-3-nitro-benzoate CAS Name: 4-(methylthio)-3-nitrobenzoic acid [2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] ester IUPAC Name: [2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate Traditional Name: 4-(methylthio)-3-nitro-benzoic acid [2-keto-2-[[(1R)-3-methyl-1-phenyl-butyl]amino]ethyl] ester Formula: C21H24N2O5S MolecularWeight: 416.49066

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H24N2O5S/c1-14(2)11-17(15-7-5-4-6-8-15)22-20(24)13-28-21(25)16-9-10-19(29-3)18(12-16)23(26)27/h4-10,12,14,17H,11,13H2,1-3H3,(H,22,24)/t17-/m1/s1