3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-(4-methylsulfanylphenoxy)benzoic acid

Systemtic Name: 3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-(4-methylsulfanylphenoxy)benzoic acid Openeye Name: 3-[[tert-butoxycarbonyl(methyl)amino]methyl]-4-(4-methylsulfanylphenoxy)benzoic acid CAS Name: 3-[[methyl-[(2-methylpropan-2-yl)oxy-oxomethyl]amino]methyl]-4-[4-(methylthio)phenoxy]benzoic acid IUPAC Name: 3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-(4-methylsulfanylphenoxy)benzoic acid Traditional Name: 3-[[tert-butoxycarbonyl(methyl)amino]methyl]-4-[4-(methylthio)phenoxy]benzoic acid Formula: C21H25NO5S MolecularWeight: 403.4919

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N(C)CC1=C(C=CC(=C1)C(=O)O)OC2=CC=C(C=C2)SC

Isomeric SMILES

CC(C)(C)OC(=O)N(C)CC1=C(C=CC(=C1)C(=O)O)OC2=CC=C(C=C2)SC

InChI

InChI=1S/C21H25NO5S/c1-21(2,3)27-20(25)22(4)13-15-12-14(19(23)24)6-11-18(15)26-16-7-9-17(28-5)10-8-16/h6-12H,13H2,1-5H3,(H,23,24)