[2-(2-methylpropylamino)-2-oxidanylidene-ethyl] 4-methylsulfanyl-2-[(4-morpholin-4-ylsulfonyl-2-nitro-phenyl)amino]butanoate

Systemtic Name: [2-(2-methylpropylamino)-2-oxidanylidene-ethyl] 4-methylsulfanyl-2-[(4-morpholin-4-ylsulfonyl-2-nitro-phenyl)amino]butanoate Openeye Name: [2-(isobutylamino)-2-oxo-ethyl] 4-methylsulfanyl-2-(4-morpholinosulfonyl-2-nitro-anilino)butanoate CAS Name: 4-(methylthio)-2-[4-(4-morpholinylsulfonyl)-2-nitroanilino]butanoic acid [2-(2-methylpropylamino)-2-oxoethyl] ester IUPAC Name: [2-(2-methylpropylamino)-2-oxoethyl] 4-methylsulfanyl-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)butanoate Traditional Name: 4-(methylthio)-2-(4-morpholinosulfonyl-2-nitro-anilino)butyric acid [2-(isobutylamino)-2-keto-ethyl] ester Formula: C21H32N4O8S2 MolecularWeight: 532.63078

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CNC(=O)COC(=O)C(CCSC)NC1=C(C=C(C=C1)S(=O)(=O)N2CCOCC2)[N+](=O)[O-]

Isomeric SMILES

CC(C)CNC(=O)COC(=O)C(CCSC)NC1=C(C=C(C=C1)S(=O)(=O)N2CCOCC2)[N+](=O)[O-]

InChI

InChI=1S/C21H32N4O8S2/c1-15(2)13-22-20(26)14-33-21(27)18(6-11-34-3)23-17-5-4-16(12-19(17)25(28)29)35(30,31)24-7-9-32-10-8-24/h4-5,12,15,18,23H,6-11,13-14H2,1-3H3,(H,22,26)