4-methylbenzenesulfonic acid; (phenylmethyl) (2S,3S)-2-azanyl-3-methyl-pentanoate

Systemtic Name: 4-methylbenzenesulfonic acid; (phenylmethyl) (2S,3S)-2-azanyl-3-methyl-pentanoate Openeye Name: benzyl (2S,3S)-2-amino-3-methyl-pentanoate; 4-methylbenzenesulfonic acid CAS Name: (2S,3S)-2-amino-3-methylpentanoic acid (phenylmethyl) ester; 4-methylbenzenesulfonic acid IUPAC Name: benzyl (2S,3S)-2-amino-3-methylpentanoate; 4-methylbenzenesulfonic acid Traditional Name: (2S,3S)-2-amino-3-methyl-valeric acid benzyl ester; tosylic acid Formula: C20H27NO5S MolecularWeight: 393.49708

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)OCC1=CC=CC=C1)N.CC1=CC=C(C=C1)S(=O)(=O)O

Isomeric SMILES

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

InChI

InChI=1S/C13H19NO2.C7H8O3S/c1-3-10(2)12(14)13(15)16-9-11-7-5-4-6-8-11;1-6-2-4-7(5-3-6)11(8,9)10/h4-8,10,12H,3,9,14H2,1-2H3;2-5H,1H3,(H,8,9,10)/t10-,12-;/m0./s1