[(2S)-1-(methylamino)-1-oxidanylidene-3-phenyl-propan-2-yl]azanium; 4-methylbenzenesulfonate

Systemtic Name: [(2S)-1-(methylamino)-1-oxidanylidene-3-phenyl-propan-2-yl]azanium; 4-methylbenzenesulfonate Openeye Name: [(1S)-1-benzyl-2-(methylamino)-2-oxo-ethyl]ammonium; 4-methylbenzenesulfonate CAS Name: [(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]ammonium; 4-methylbenzenesulfonate IUPAC Name: [(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]azanium; 4-methylbenzenesulfonate Traditional Name: [(1S)-1-benzyl-2-keto-2-(methylamino)ethyl]ammonium tosylate Formula: C17H22N2O4S MolecularWeight: 350.43258

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].CNC(=O)C(CC1=CC=CC=C1)[NH3+]

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].CNC(=O)[C@H](CC1=CC=CC=C1)[NH3+]

InChI

InChI=1S/C10H14N2O.C7H8O3S/c1-12-10(13)9(11)7-8-5-3-2-4-6-8;1-6-2-4-7(5-3-6)11(8,9)10/h2-6,9H,7,11H2,1H3,(H,12,13);2-5H,1H3,(H,8,9,10)/t9-;/m0./s1