[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxidanylidene-ethyl] 3-nitro-4-phenylazanyl-benzoate

Systemtic Name: [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxidanylidene-ethyl] 3-nitro-4-phenylazanyl-benzoate Openeye Name: [2-[[(1S)-1-methylpropyl]carbamoylamino]-2-oxo-ethyl] 4-anilino-3-nitro-benzoate CAS Name: 4-anilino-3-nitrobenzoic acid [2-[[[[(2S)-butan-2-yl]amino]-oxomethyl]amino]-2-oxoethyl] ester IUPAC Name: [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 4-anilino-3-nitrobenzoate Traditional Name: 4-anilino-3-nitro-benzoic acid [2-keto-2-[[(1S)-1-methylpropyl]carbamoylamino]ethyl] ester Formula: C20H22N4O6 MolecularWeight: 414.41188

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)NC(=O)NC(=O)COC(=O)C1=CC(=C(C=C1)NC2=CC=CC=C2)[N+](=O)[O-]

Isomeric SMILES

CC[C@H](C)NC(=O)NC(=O)COC(=O)C1=CC(=C(C=C1)NC2=CC=CC=C2)[N+](=O)[O-]

InChI

InChI=1S/C20H22N4O6/c1-3-13(2)21-20(27)23-18(25)12-30-19(26)14-9-10-16(17(11-14)24(28)29)22-15-7-5-4-6-8-15/h4-11,13,22H,3,12H2,1-2H3,(H2,21,23,25,27)/t13-/m0/s1