[(2S)-1-[4-(butanoylamino)phenyl]-1-oxidanylidene-propan-2-yl] 2-(methylamino)-5-nitro-benzoate

Systemtic Name: [(2S)-1-[4-(butanoylamino)phenyl]-1-oxidanylidene-propan-2-yl] 2-(methylamino)-5-nitro-benzoate Openeye Name: [(1S)-2-[4-(butanoylamino)phenyl]-1-methyl-2-oxo-ethyl] 2-(methylamino)-5-nitro-benzoate CAS Name: 2-(methylamino)-5-nitrobenzoic acid [(2S)-1-oxo-1-[4-(1-oxobutylamino)phenyl]propan-2-yl] ester IUPAC Name: [(2S)-1-[4-(butanoylamino)phenyl]-1-oxopropan-2-yl] 2-(methylamino)-5-nitrobenzoate Traditional Name: 2-(methylamino)-5-nitro-benzoic acid [(1S)-2-(4-butyramidophenyl)-2-keto-1-methyl-ethyl] ester Formula: C21H23N3O6 MolecularWeight: 413.42382

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

CCCC(=O)NC1=CC=C(C=C1)C(=O)[C@H](C)OC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])NC

InChI

InChI=1S/C21H23N3O6/c1-4-5-19(25)23-15-8-6-14(7-9-15)20(26)13(2)30-21(27)17-12-16(24(28)29)10-11-18(17)22-3/h6-13,22H,4-5H2,1-3H3,(H,23,25)/t13-/m0/s1