[2-oxidanylidene-2-[[(2S)-1-oxidanylidene-1-(propylamino)propan-2-yl]amino]ethyl] 4-methylsulfanyl-3-nitro-benzoate

Systemtic Name: [2-oxidanylidene-2-[[(2S)-1-oxidanylidene-1-(propylamino)propan-2-yl]amino]ethyl] 4-methylsulfanyl-3-nitro-benzoate Openeye Name: [2-[[(1S)-1-methyl-2-oxo-2-(propylamino)ethyl]amino]-2-oxo-ethyl] 4-methylsulfanyl-3-nitro-benzoate CAS Name: 4-(methylthio)-3-nitrobenzoic acid [2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] ester IUPAC Name: [2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 4-methylsulfanyl-3-nitrobenzoate Traditional Name: 4-(methylthio)-3-nitro-benzoic acid [2-keto-2-[[(1S)-2-keto-1-methyl-2-(propylamino)ethyl]amino]ethyl] ester Formula: C16H21N3O6S MolecularWeight: 383.41944

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C16H21N3O6S/c1-4-7-17-15(21)10(2)18-14(20)9-25-16(22)11-5-6-13(26-3)12(8-11)19(23)24/h5-6,8,10H,4,7,9H2,1-3H3,(H,17,21)(H,18,20)/t10-/m0/s1