[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxidanylidene-ethyl] 3-nitro-4-phenylsulfanyl-benzoate

Systemtic Name: [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxidanylidene-ethyl] 3-nitro-4-phenylsulfanyl-benzoate Openeye Name: [2-[[(1S)-1,2-dimethylpropyl]amino]-2-oxo-ethyl] 3-nitro-4-phenylsulfanyl-benzoate CAS Name: 3-nitro-4-(phenylthio)benzoic acid [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] ester IUPAC Name: [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-nitro-4-phenylsulfanylbenzoate Traditional Name: 3-nitro-4-(phenylthio)benzoic acid [2-[[(1S)-1,2-dimethylpropyl]amino]-2-keto-ethyl] ester Formula: C20H22N2O5S MolecularWeight: 402.46408

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C)NC(=O)COC(=O)C1=CC(=C(C=C1)SC2=CC=CC=C2)[N+](=O)[O-]

Isomeric SMILES

C[C@@H](C(C)C)NC(=O)COC(=O)C1=CC(=C(C=C1)SC2=CC=CC=C2)[N+](=O)[O-]

InChI

InChI=1S/C20H22N2O5S/c1-13(2)14(3)21-19(23)12-27-20(24)15-9-10-18(17(11-15)22(25)26)28-16-7-5-4-6-8-16/h4-11,13-14H,12H2,1-3H3,(H,21,23)/t14-/m0/s1