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

Systemtic Name: [(2S)-1-[4-(butanoylamino)phenyl]-1-oxidanylidene-propan-2-yl] 2-chloranyl-5-nitro-benzoate Openeye Name: [(1S)-2-[4-(butanoylamino)phenyl]-1-methyl-2-oxo-ethyl] 2-chloro-5-nitro-benzoate CAS Name: 2-chloro-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-chloro-5-nitrobenzoate Traditional Name: 2-chloro-5-nitro-benzoic acid [(1S)-2-(4-butyramidophenyl)-2-keto-1-methyl-ethyl] ester Formula: C20H19ClN2O6 MolecularWeight: 418.82766

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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-])Cl

Isomeric SMILES

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

InChI

InChI=1S/C20H19ClN2O6/c1-3-4-18(24)22-14-7-5-13(6-8-14)19(25)12(2)29-20(26)16-11-15(23(27)28)9-10-17(16)21/h5-12H,3-4H2,1-2H3,(H,22,24)/t12-/m0/s1