phenyl 2-[(3-methylbutanoylamino)-phenyl-methyl]-1-oxidanylidene-butane-1-sulfonate

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

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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