methyl (2S)-4-methylsulfanyl-2-[(2-morpholin-4-yl-5-nitro-phenyl)carbonylamino]butanoate

Systemtic Name: methyl (2S)-4-methylsulfanyl-2-[(2-morpholin-4-yl-5-nitro-phenyl)carbonylamino]butanoate Openeye Name: methyl (2S)-4-methylsulfanyl-2-[(2-morpholino-5-nitro-benzoyl)amino]butanoate CAS Name: (2S)-4-(methylthio)-2-[[[2-(4-morpholinyl)-5-nitrophenyl]-oxomethyl]amino]butanoic acid methyl ester IUPAC Name: methyl (2S)-4-methylsulfanyl-2-[(2-morpholin-4-yl-5-nitrobenzoyl)amino]butanoate Traditional Name: (2S)-4-(methylthio)-2-[(2-morpholino-5-nitro-benzoyl)amino]butyric acid methyl ester Formula: C17H23N3O6S MolecularWeight: 397.44602

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C(CCSC)NC(=O)C1=C(C=CC(=C1)[N+](=O)[O-])N2CCOCC2

Isomeric SMILES

COC(=O)[C@H](CCSC)NC(=O)C1=C(C=CC(=C1)[N+](=O)[O-])N2CCOCC2

InChI

InChI=1S/C17H23N3O6S/c1-25-17(22)14(5-10-27-2)18-16(21)13-11-12(20(23)24)3-4-15(13)19-6-8-26-9-7-19/h3-4,11,14H,5-10H2,1-2H3,(H,18,21)/t14-/m0/s1