phenyl 4-methyl-2-[(3-methylbutanoylamino)-phenyl-methyl]-1-oxidanylidene-pentane-1-sulfonate

Systemtic Name: phenyl 4-methyl-2-[(3-methylbutanoylamino)-phenyl-methyl]-1-oxidanylidene-pentane-1-sulfonate Openeye Name: phenyl 4-methyl-2-[(3-methylbutanoylamino)-phenyl-methyl]-1-oxo-pentane-1-sulfonate CAS Name: 4-methyl-2-[[(3-methyl-1-oxobutyl)amino]-phenylmethyl]-1-oxo-1-pentanesulfonic acid IUPAC Name: phenyl 4-methyl-2-[(3-methylbutanoylamino)-phenylmethyl]-1-oxopentane-1-sulfonate Traditional Name: 2-[(isovalerylamino)-phenyl-methyl]-1-keto-4-methyl-pentane-1-sulfonic acid phenyl ester Formula: C24H31NO5S MolecularWeight: 445.57164

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C24H31NO5S/c1-17(2)15-21(24(27)31(28,29)30-20-13-9-6-10-14-20)23(19-11-7-5-8-12-19)25-22(26)16-18(3)4/h5-14,17-18,21,23H,15-16H2,1-4H3,(H,25,26)