methyl 3-[4-[[2-[(4-bromophenyl)sulfonylamino]-4-methylsulfanyl-butanoyl]amino]phenyl]propanoate

Systemtic Name: methyl 3-[4-[[2-[(4-bromophenyl)sulfonylamino]-4-methylsulfanyl-butanoyl]amino]phenyl]propanoate Openeye Name: methyl 3-[4-[[2-[(4-bromophenyl)sulfonylamino]-4-methylsulfanyl-butanoyl]amino]phenyl]propanoate CAS Name: 3-[4-[[2-[(4-bromophenyl)sulfonylamino]-4-(methylthio)-1-oxobutyl]amino]phenyl]propanoic acid methyl ester IUPAC Name: methyl 3-[4-[[2-[(4-bromophenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]phenyl]propanoate Traditional Name: 3-[4-[[2-(brosylamino)-4-(methylthio)butanoyl]amino]phenyl]propionic acid methyl ester Formula: C21H25BrN2O5S2 MolecularWeight: 529.4676

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CCC1=CC=C(C=C1)NC(=O)C(CCSC)NS(=O)(=O)C2=CC=C(C=C2)Br

Isomeric SMILES

COC(=O)CCC1=CC=C(C=C1)NC(=O)C(CCSC)NS(=O)(=O)C2=CC=C(C=C2)Br

InChI

InChI=1S/C21H25BrN2O5S2/c1-29-20(25)12-5-15-3-8-17(9-4-15)23-21(26)19(13-14-30-2)24-31(27,28)18-10-6-16(22)7-11-18/h3-4,6-11,19,24H,5,12-14H2,1-2H3,(H,23,26)