[2-(3-methylbutylamino)-2-oxidanylidene-ethyl] 2-(4-methylsulfanyl-3-nitro-phenyl)carbonylbenzoate

Systemtic Name: [2-(3-methylbutylamino)-2-oxidanylidene-ethyl] 2-(4-methylsulfanyl-3-nitro-phenyl)carbonylbenzoate Openeye Name: [2-(isopentylamino)-2-oxo-ethyl] 2-(4-methylsulfanyl-3-nitro-benzoyl)benzoate CAS Name: 2-[[4-(methylthio)-3-nitrophenyl]-oxomethyl]benzoic acid [2-(3-methylbutylamino)-2-oxoethyl] ester IUPAC Name: [2-(3-methylbutylamino)-2-oxoethyl] 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate Traditional Name: 2-[4-(methylthio)-3-nitro-benzoyl]benzoic acid [2-(isoamylamino)-2-keto-ethyl] ester Formula: C22H24N2O6S MolecularWeight: 444.50076

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCNC(=O)COC(=O)C1=CC=CC=C1C(=O)C2=CC(=C(C=C2)SC)[N+](=O)[O-]

Isomeric SMILES

CC(C)CCNC(=O)COC(=O)C1=CC=CC=C1C(=O)C2=CC(=C(C=C2)SC)[N+](=O)[O-]

InChI

InChI=1S/C22H24N2O6S/c1-14(2)10-11-23-20(25)13-30-22(27)17-7-5-4-6-16(17)21(26)15-8-9-19(31-3)18(12-15)24(28)29/h4-9,12,14H,10-11,13H2,1-3H3,(H,23,25)