phenyl 1-(3-methylbutanoylamino)-3-oxidanylidene-1-phenyl-pentane-2-sulfonate

Systemtic Name: phenyl 1-(3-methylbutanoylamino)-3-oxidanylidene-1-phenyl-pentane-2-sulfonate Openeye Name: phenyl 1-(3-methylbutanoylamino)-3-oxo-1-phenyl-pentane-2-sulfonate CAS Name: 1-[(3-methyl-1-oxobutyl)amino]-3-oxo-1-phenyl-2-pentanesulfonic acid IUPAC Name: phenyl 1-(3-methylbutanoylamino)-3-oxo-1-phenylpentane-2-sulfonate Traditional Name: 1-(isovalerylamino)-3-keto-1-phenyl-pentane-2-sulfonic acid phenyl ester Formula: C22H27NO5S MolecularWeight: 417.51848

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H27NO5S/c1-4-19(24)22(29(26,27)28-18-13-9-6-10-14-18)21(17-11-7-5-8-12-17)23-20(25)15-16(2)3/h5-14,16,21-22H,4,15H2,1-3H3,(H,23,25)