[2-oxidanylidene-2-[[(2S)-pentan-2-yl]amino]ethyl] 3-nitro-4-phenylsulfanyl-benzoate

Systemtic Name: [2-oxidanylidene-2-[[(2S)-pentan-2-yl]amino]ethyl] 3-nitro-4-phenylsulfanyl-benzoate Openeye Name: [2-[[(1S)-1-methylbutyl]amino]-2-oxo-ethyl] 3-nitro-4-phenylsulfanyl-benzoate CAS Name: 3-nitro-4-(phenylthio)benzoic acid [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] ester IUPAC Name: [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 3-nitro-4-phenylsulfanylbenzoate Traditional Name: 3-nitro-4-(phenylthio)benzoic acid [2-keto-2-[[(1S)-1-methylbutyl]amino]ethyl] ester Formula: C20H22N2O5S MolecularWeight: 402.46408

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCC(C)NC(=O)COC(=O)C1=CC(=C(C=C1)SC2=CC=CC=C2)[N+](=O)[O-]

Isomeric SMILES

CCC[C@H](C)NC(=O)COC(=O)C1=CC(=C(C=C1)SC2=CC=CC=C2)[N+](=O)[O-]

InChI

InChI=1S/C20H22N2O5S/c1-3-7-14(2)21-19(23)13-27-20(24)15-10-11-18(17(12-15)22(25)26)28-16-8-5-4-6-9-16/h4-6,8-12,14H,3,7,13H2,1-2H3,(H,21,23)/t14-/m0/s1