methyl 2-(2-benzamidoethanoylamino)-3-(2,4-dinitrophenyl)sulfanyl-propanoate

Systemtic Name: methyl 2-(2-benzamidoethanoylamino)-3-(2,4-dinitrophenyl)sulfanyl-propanoate Openeye Name: methyl 2-[(2-benzamidoacetyl)amino]-3-(2,4-dinitrophenyl)sulfanyl-propanoate CAS Name: 2-[(2-benzamido-1-oxoethyl)amino]-3-[(2,4-dinitrophenyl)thio]propanoic acid methyl ester IUPAC Name: methyl 2-[(2-benzamidoacetyl)amino]-3-(2,4-dinitrophenyl)sulfanylpropanoate Traditional Name: 3-[(2,4-dinitrophenyl)thio]-2-(hippuroylamino)propionic acid methyl ester Formula: C19H18N4O8S MolecularWeight: 462.43322

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C(CSC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-])NC(=O)CNC(=O)C2=CC=CC=C2

Isomeric SMILES

COC(=O)C(CSC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-])NC(=O)CNC(=O)C2=CC=CC=C2

InChI

InChI=1S/C19H18N4O8S/c1-31-19(26)14(21-17(24)10-20-18(25)12-5-3-2-4-6-12)11-32-16-8-7-13(22(27)28)9-15(16)23(29)30/h2-9,14H,10-11H2,1H3,(H,20,25)(H,21,24)