methyl 2-[[6-(bromomethyl)-6-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]carbonylamino]-4-methylsulfanyl-butanoate

Systemtic Name: methyl 2-[[6-(bromomethyl)-6-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]carbonylamino]-4-methylsulfanyl-butanoate Openeye Name: methyl 2-[[6-(bromomethyl)-6-(o-tolyl)cyclohexa-2,4-diene-1-carbonyl]amino]-4-methylsulfanyl-butanoate CAS Name: 2-[[[6-(bromomethyl)-6-(2-methylphenyl)-1-cyclohexa-2,4-dienyl]-oxomethyl]amino]-4-(methylthio)butanoic acid methyl ester IUPAC Name: methyl 2-[[6-(bromomethyl)-6-(2-methylphenyl)cyclohexa-2,4-diene-1-carbonyl]amino]-4-methylsulfanylbutanoate Traditional Name: 2-[[6-(bromomethyl)-6-(o-tolyl)cyclohexa-2,4-diene-1-carbonyl]amino]-4-(methylthio)butyric acid methyl ester Formula: C21H26BrNO3S MolecularWeight: 452.40504

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1C2(C=CC=CC2C(=O)NC(CCSC)C(=O)OC)CBr

Isomeric SMILES

CC1=CC=CC=C1C2(C=CC=CC2C(=O)NC(CCSC)C(=O)OC)CBr

InChI

InChI=1S/C21H26BrNO3S/c1-15-8-4-5-9-16(15)21(14-22)12-7-6-10-17(21)19(24)23-18(11-13-27-3)20(25)26-2/h4-10,12,17-18H,11,13-14H2,1-3H3,(H,23,24)