4-methylbenzenesulfonic acid; (phenylmethyl) 3-methyl-2-(methylamino)butanoate

Systemtic Name: 4-methylbenzenesulfonic acid; (phenylmethyl) 3-methyl-2-(methylamino)butanoate Openeye Name: benzyl 3-methyl-2-(methylamino)butanoate; 4-methylbenzenesulfonic acid CAS Name: 4-methylbenzenesulfonic acid; 3-methyl-2-(methylamino)butanoic acid (phenylmethyl) ester IUPAC Name: benzyl 3-methyl-2-(methylamino)butanoate; 4-methylbenzenesulfonic acid Traditional Name: 3-methyl-2-(methylamino)butyric acid benzyl ester; tosylic acid Formula: C20H27NO5S MolecularWeight: 393.49708

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)O.CC(C)C(C(=O)OCC1=CC=CC=C1)NC

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.CC(C)C(C(=O)OCC1=CC=CC=C1)NC

InChI

InChI=1S/C13H19NO2.C7H8O3S/c1-10(2)12(14-3)13(15)16-9-11-7-5-4-6-8-11;1-6-2-4-7(5-3-6)11(8,9)10/h4-8,10,12,14H,9H2,1-3H3;2-5H,1H3,(H,8,9,10)