[2-[4-(3-methylbutanoylamino)phenyl]-2-oxidanylidene-ethyl] 4-(methylamino)-3-nitro-benzoate

Systemtic Name: [2-[4-(3-methylbutanoylamino)phenyl]-2-oxidanylidene-ethyl] 4-(methylamino)-3-nitro-benzoate Openeye Name: [2-[4-(3-methylbutanoylamino)phenyl]-2-oxo-ethyl] 4-(methylamino)-3-nitro-benzoate CAS Name: 4-(methylamino)-3-nitrobenzoic acid [2-[4-[(3-methyl-1-oxobutyl)amino]phenyl]-2-oxoethyl] ester IUPAC Name: [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate Traditional Name: 4-(methylamino)-3-nitro-benzoic acid [2-[4-(isovalerylamino)phenyl]-2-keto-ethyl] ester Formula: C21H23N3O6 MolecularWeight: 413.42382

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(=O)NC1=CC=C(C=C1)C(=O)COC(=O)C2=CC(=C(C=C2)NC)[N+](=O)[O-]

Isomeric SMILES

CC(C)CC(=O)NC1=CC=C(C=C1)C(=O)COC(=O)C2=CC(=C(C=C2)NC)[N+](=O)[O-]

InChI

InChI=1S/C21H23N3O6/c1-13(2)10-20(26)23-16-7-4-14(5-8-16)19(25)12-30-21(27)15-6-9-17(22-3)18(11-15)24(28)29/h4-9,11,13,22H,10,12H2,1-3H3,(H,23,26)