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

Systemtic Name: phenyl 3-(3-methylbutanoylamino)-1-oxidanylidene-3-phenyl-2-(phenylmethyl)propane-1-sulfonate Openeye Name: phenyl 2-benzyl-3-(3-methylbutanoylamino)-1-oxo-3-phenyl-propane-1-sulfonate CAS Name: 3-[(3-methyl-1-oxobutyl)amino]-1-oxo-3-phenyl-2-(phenylmethyl)-1-propanesulfonic acid IUPAC Name: phenyl 2-benzyl-3-(3-methylbutanoylamino)-1-oxo-3-phenylpropane-1-sulfonate Traditional Name: 2-benzyl-3-(isovalerylamino)-1-keto-3-phenyl-propane-1-sulfonic acid phenyl ester Formula: C27H29NO5S MolecularWeight: 479.58786

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(=O)NC(C1=CC=CC=C1)C(CC2=CC=CC=C2)C(=O)S(=O)(=O)OC3=CC=CC=C3

Isomeric SMILES

CC(C)CC(=O)NC(C1=CC=CC=C1)C(CC2=CC=CC=C2)C(=O)S(=O)(=O)OC3=CC=CC=C3

InChI

InChI=1S/C27H29NO5S/c1-20(2)18-25(29)28-26(22-14-8-4-9-15-22)24(19-21-12-6-3-7-13-21)27(30)34(31,32)33-23-16-10-5-11-17-23/h3-17,20,24,26H,18-19H2,1-2H3,(H,28,29)