methyl 2-[(3,5-dinitrophenyl)carbonylamino]-4-methylsulfanyl-butanoate

Systemtic Name: methyl 2-[(3,5-dinitrophenyl)carbonylamino]-4-methylsulfanyl-butanoate Openeye Name: methyl 2-[(3,5-dinitrobenzoyl)amino]-4-methylsulfanyl-butanoate CAS Name: 2-[[(3,5-dinitrophenyl)-oxomethyl]amino]-4-(methylthio)butanoic acid methyl ester IUPAC Name: methyl 2-[(3,5-dinitrobenzoyl)amino]-4-methylsulfanylbutanoate Traditional Name: 2-[(3,5-dinitrobenzoyl)amino]-4-(methylthio)butyric acid methyl ester Formula: C13H15N3O7S MolecularWeight: 357.3391

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C13H15N3O7S/c1-23-13(18)11(3-4-24-2)14-12(17)8-5-9(15(19)20)7-10(6-8)16(21)22/h5-7,11H,3-4H2,1-2H3,(H,14,17)