[(2S)-1-oxidanylidene-1-(propylamino)propan-2-yl] 4-[(2-chlorophenyl)methylamino]-3-nitro-benzoate

Systemtic Name: [(2S)-1-oxidanylidene-1-(propylamino)propan-2-yl] 4-[(2-chlorophenyl)methylamino]-3-nitro-benzoate Openeye Name: [(1S)-1-methyl-2-oxo-2-(propylamino)ethyl] 4-[(2-chlorophenyl)methylamino]-3-nitro-benzoate CAS Name: 4-[(2-chlorophenyl)methylamino]-3-nitrobenzoic acid [(2S)-1-oxo-1-(propylamino)propan-2-yl] ester IUPAC Name: [(2S)-1-oxo-1-(propylamino)propan-2-yl] 4-[(2-chlorophenyl)methylamino]-3-nitrobenzoate Traditional Name: 4-[(2-chlorobenzyl)amino]-3-nitro-benzoic acid [(1S)-2-keto-1-methyl-2-(propylamino)ethyl] ester Formula: C20H22ClN3O5 MolecularWeight: 419.85878

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Descriptors Computed from Structure

Canonical SMILES:

CCCNC(=O)C(C)OC(=O)C1=CC(=C(C=C1)NCC2=CC=CC=C2Cl)[N+](=O)[O-]

Isomeric SMILES

CCCNC(=O)[C@H](C)OC(=O)C1=CC(=C(C=C1)NCC2=CC=CC=C2Cl)[N+](=O)[O-]

InChI

InChI=1S/C20H22ClN3O5/c1-3-10-22-19(25)13(2)29-20(26)14-8-9-17(18(11-14)24(27)28)23-12-15-6-4-5-7-16(15)21/h4-9,11,13,23H,3,10,12H2,1-2H3,(H,22,25)/t13-/m0/s1