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

Systemtic Name: [(2S)-1-[4-(butanoylamino)phenyl]-1-oxidanylidene-propan-2-yl] 2-methoxy-5-nitro-benzoate Openeye Name: [(1S)-2-[4-(butanoylamino)phenyl]-1-methyl-2-oxo-ethyl] 2-methoxy-5-nitro-benzoate CAS Name: 2-methoxy-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-methoxy-5-nitrobenzoate Traditional Name: 2-methoxy-5-nitro-benzoic acid [(1S)-2-(4-butyramidophenyl)-2-keto-1-methyl-ethyl] ester Formula: C21H22N2O7 MolecularWeight: 414.40858

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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-])OC

Isomeric SMILES

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

InChI

InChI=1S/C21H22N2O7/c1-4-5-19(24)22-15-8-6-14(7-9-15)20(25)13(2)30-21(26)17-12-16(23(27)28)10-11-18(17)29-3/h6-13H,4-5H2,1-3H3,(H,22,24)/t13-/m0/s1