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

Systemtic Name: phenyl 1-(3-methylbutanoylamino)-3-oxidanylidene-1-phenyl-3-(phenylsulfonyl)propane-2-sulfonate Openeye Name: phenyl 1-(benzenesulfonyl)-3-(3-methylbutanoylamino)-1-oxo-3-phenyl-propane-2-sulfonate CAS Name: 1-(benzenesulfonyl)-3-[(3-methyl-1-oxobutyl)amino]-1-oxo-3-phenyl-2-propanesulfonic acid IUPAC Name: phenyl 1-(benzenesulfonyl)-3-(3-methylbutanoylamino)-1-oxo-3-phenylpropane-2-sulfonate Traditional Name: 1-besyl-3-(isovalerylamino)-1-keto-3-phenyl-propane-2-sulfonic acid phenyl ester Formula: C26H27NO7S2 MolecularWeight: 529.62508

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C26H27NO7S2/c1-19(2)18-23(28)27-24(20-12-6-3-7-13-20)25(36(32,33)34-21-14-8-4-9-15-21)26(29)35(30,31)22-16-10-5-11-17-22/h3-17,19,24-25H,18H2,1-2H3,(H,27,28)