[2-[[(2S)-butan-2-yl]amino]-2-oxidanylidene-ethyl] 4-methylsulfanyl-3-nitro-benzoate

Systemtic Name: [2-[[(2S)-butan-2-yl]amino]-2-oxidanylidene-ethyl] 4-methylsulfanyl-3-nitro-benzoate Openeye Name: [2-[[(1S)-1-methylpropyl]amino]-2-oxo-ethyl] 4-methylsulfanyl-3-nitro-benzoate CAS Name: 4-(methylthio)-3-nitrobenzoic acid [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] ester IUPAC Name: [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate Traditional Name: 4-(methylthio)-3-nitro-benzoic acid [2-keto-2-[[(1S)-1-methylpropyl]amino]ethyl] ester Formula: C14H18N2O5S MolecularWeight: 326.36812

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C14H18N2O5S/c1-4-9(2)15-13(17)8-21-14(18)10-5-6-12(22-3)11(7-10)16(19)20/h5-7,9H,4,8H2,1-3H3,(H,15,17)/t9-/m0/s1