phenyl 2-methyl-3-(3-methylbutanoylamino)-1-oxidanylidene-3-phenyl-propane-1-sulfonate

Systemtic Name: phenyl 2-methyl-3-(3-methylbutanoylamino)-1-oxidanylidene-3-phenyl-propane-1-sulfonate Openeye Name: phenyl 2-methyl-3-(3-methylbutanoylamino)-1-oxo-3-phenyl-propane-1-sulfonate CAS Name: 2-methyl-3-[(3-methyl-1-oxobutyl)amino]-1-oxo-3-phenyl-1-propanesulfonic acid IUPAC Name: phenyl 2-methyl-3-(3-methylbutanoylamino)-1-oxo-3-phenylpropane-1-sulfonate Traditional Name: 3-(isovalerylamino)-1-keto-2-methyl-3-phenyl-propane-1-sulfonic acid phenyl ester Formula: C21H25NO5S MolecularWeight: 403.4919

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(=O)NC(C1=CC=CC=C1)C(C)C(=O)S(=O)(=O)OC2=CC=CC=C2

Isomeric SMILES

CC(C)CC(=O)NC(C1=CC=CC=C1)C(C)C(=O)S(=O)(=O)OC2=CC=CC=C2

InChI

InChI=1S/C21H25NO5S/c1-15(2)14-19(23)22-20(17-10-6-4-7-11-17)16(3)21(24)28(25,26)27-18-12-8-5-9-13-18/h4-13,15-16,20H,14H2,1-3H3,(H,22,23)