(3-methylphenyl)methyl 2-[(2-chloranyl-4-nitro-phenyl)carbonylamino]-4-methylsulfanyl-butanoate

Systemtic Name: (3-methylphenyl)methyl 2-[(2-chloranyl-4-nitro-phenyl)carbonylamino]-4-methylsulfanyl-butanoate Openeye Name: m-tolylmethyl 2-[(2-chloro-4-nitro-benzoyl)amino]-4-methylsulfanyl-butanoate CAS Name: 2-[[(2-chloro-4-nitrophenyl)-oxomethyl]amino]-4-(methylthio)butanoic acid (3-methylphenyl)methyl ester IUPAC Name: (3-methylphenyl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate Traditional Name: 2-[(2-chloro-4-nitro-benzoyl)amino]-4-(methylthio)butyric acid (3-methylbenzyl) ester Formula: C20H21ClN2O5S MolecularWeight: 436.90914

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)COC(=O)C(CCSC)NC(=O)C2=C(C=C(C=C2)[N+](=O)[O-])Cl

Isomeric SMILES

CC1=CC(=CC=C1)COC(=O)C(CCSC)NC(=O)C2=C(C=C(C=C2)[N+](=O)[O-])Cl

InChI

InChI=1S/C20H21ClN2O5S/c1-13-4-3-5-14(10-13)12-28-20(25)18(8-9-29-2)22-19(24)16-7-6-15(23(26)27)11-17(16)21/h3-7,10-11,18H,8-9,12H2,1-2H3,(H,22,24)