[2-[[cyclopropyl(3-methylbutanoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate

Systemtic Name: [2-[[cyclopropyl(3-methylbutanoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate Openeye Name: [2-[[cyclopropyl(3-methylbutanoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate CAS Name: 4-methoxybenzenesulfonic acid [2-[[cyclopropyl-(3-methyl-1-oxobutyl)amino]methyl]phenyl] ester IUPAC Name: [2-[[cyclopropyl(3-methylbutanoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate Traditional Name: 4-methoxybenzenesulfonic acid [2-[[cyclopropyl(isovaleryl)amino]methyl]phenyl] ester Formula: C22H27NO5S MolecularWeight: 417.51848

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(=O)N(CC1=CC=CC=C1OS(=O)(=O)C2=CC=C(C=C2)OC)C3CC3

Isomeric SMILES

CC(C)CC(=O)N(CC1=CC=CC=C1OS(=O)(=O)C2=CC=C(C=C2)OC)C3CC3

InChI

InChI=1S/C22H27NO5S/c1-16(2)14-22(24)23(18-8-9-18)15-17-6-4-5-7-21(17)28-29(25,26)20-12-10-19(27-3)11-13-20/h4-7,10-13,16,18H,8-9,14-15H2,1-3H3