[2-[[(1S)-1-(4-ethylphenyl)-2-methyl-propyl]amino]-2-oxidanylidene-ethyl] 4-azanyl-3-nitro-benzoate

Systemtic Name: [2-[[(1S)-1-(4-ethylphenyl)-2-methyl-propyl]amino]-2-oxidanylidene-ethyl] 4-azanyl-3-nitro-benzoate Openeye Name: [2-[[(1S)-1-(4-ethylphenyl)-2-methyl-propyl]amino]-2-oxo-ethyl] 4-amino-3-nitro-benzoate CAS Name: 4-amino-3-nitrobenzoic acid [2-[[(1S)-1-(4-ethylphenyl)-2-methylpropyl]amino]-2-oxoethyl] ester IUPAC Name: [2-[[(1S)-1-(4-ethylphenyl)-2-methylpropyl]amino]-2-oxoethyl] 4-amino-3-nitrobenzoate Traditional Name: 4-amino-3-nitro-benzoic acid [2-[[(1S)-1-(4-ethylphenyl)-2-methyl-propyl]amino]-2-keto-ethyl] ester Formula: C21H25N3O5 MolecularWeight: 399.4403

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=C(C=C1)C(C(C)C)NC(=O)COC(=O)C2=CC(=C(C=C2)N)[N+](=O)[O-]

Isomeric SMILES

CCC1=CC=C(C=C1)[C@H](C(C)C)NC(=O)COC(=O)C2=CC(=C(C=C2)N)[N+](=O)[O-]

InChI

InChI=1S/C21H25N3O5/c1-4-14-5-7-15(8-6-14)20(13(2)3)23-19(25)12-29-21(26)16-9-10-17(22)18(11-16)24(27)28/h5-11,13,20H,4,12,22H2,1-3H3,(H,23,25)/t20-/m0/s1