[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxidanylidene-ethyl] 4-methylsulfanyl-3-nitro-benzoate

Systemtic Name: [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxidanylidene-ethyl] 4-methylsulfanyl-3-nitro-benzoate Openeye Name: [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxo-ethyl] 4-methylsulfanyl-3-nitro-benzoate CAS Name: 4-(methylthio)-3-nitrobenzoic acid [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] ester IUPAC Name: [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate Traditional Name: 4-(methylthio)-3-nitro-benzoic acid [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-keto-ethyl] ester Formula: C20H22N2O5S MolecularWeight: 402.46408

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H22N2O5S/c1-12-5-6-15(9-13(12)2)14(3)21-19(23)11-27-20(24)16-7-8-18(28-4)17(10-16)22(25)26/h5-10,14H,11H2,1-4H3,(H,21,23)/t14-/m0/s1