[2-[[(1R)-1-cyano-1-cyclopropyl-ethyl]amino]-2-oxidanylidene-ethyl] 4-methylsulfanyl-3-nitro-benzoate

Systemtic Name: [2-[[(1R)-1-cyano-1-cyclopropyl-ethyl]amino]-2-oxidanylidene-ethyl] 4-methylsulfanyl-3-nitro-benzoate Openeye Name: [2-[[(1R)-1-cyano-1-cyclopropyl-ethyl]amino]-2-oxo-ethyl] 4-methylsulfanyl-3-nitro-benzoate CAS Name: 4-(methylthio)-3-nitrobenzoic acid [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] ester IUPAC Name: [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate Traditional Name: 4-(methylthio)-3-nitro-benzoic acid [2-[[(1R)-1-cyano-1-cyclopropyl-ethyl]amino]-2-keto-ethyl] ester Formula: C16H17N3O5S MolecularWeight: 363.38828

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Descriptors Computed from Structure

Canonical SMILES:

CC(C#N)(C1CC1)NC(=O)COC(=O)C2=CC(=C(C=C2)SC)[N+](=O)[O-]

Isomeric SMILES

C[C@](C#N)(C1CC1)NC(=O)COC(=O)C2=CC(=C(C=C2)SC)[N+](=O)[O-]

InChI

InChI=1S/C16H17N3O5S/c1-16(9-17,11-4-5-11)18-14(20)8-24-15(21)10-3-6-13(25-2)12(7-10)19(22)23/h3,6-7,11H,4-5,8H2,1-2H3,(H,18,20)/t16-/m0/s1