4-methylbenzenesulfonic acid; (phenylmethyl) (2R)-2-azanyl-4-methyl-pentanoate

Systemtic Name: 4-methylbenzenesulfonic acid; (phenylmethyl) (2R)-2-azanyl-4-methyl-pentanoate Openeye Name: benzyl (2R)-2-amino-4-methyl-pentanoate; 4-methylbenzenesulfonic acid CAS Name: (2R)-2-amino-4-methylpentanoic acid (phenylmethyl) ester; 4-methylbenzenesulfonic acid IUPAC Name: benzyl (2R)-2-amino-4-methylpentanoate; 4-methylbenzenesulfonic acid Traditional Name: (2R)-2-amino-4-methyl-valeric 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)CC(C(=O)OCC1=CC=CC=C1)N

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.CC(C)C[C@H](C(=O)OCC1=CC=CC=C1)N

InChI

InChI=1S/C13H19NO2.C7H8O3S/c1-10(2)8-12(14)13(15)16-9-11-6-4-3-5-7-11;1-6-2-4-7(5-3-6)11(8,9)10/h3-7,10,12H,8-9,14H2,1-2H3;2-5H,1H3,(H,8,9,10)/t12-;/m1./s1