2-azanyl-4-methyl-pentanoic acid; (phenylmethyl) 4-methylbenzenesulfonate

Systemtic Name: 2-azanyl-4-methyl-pentanoic acid; (phenylmethyl) 4-methylbenzenesulfonate Openeye Name: 2-amino-4-methyl-pentanoic acid; benzyl 4-methylbenzenesulfonate CAS Name: 2-amino-4-methylpentanoic acid; 4-methylbenzenesulfonic acid (phenylmethyl) ester IUPAC Name: 2-amino-4-methylpentanoic acid; benzyl 4-methylbenzenesulfonate Traditional Name: 2-amino-4-methyl-valeric acid; 4-methylbenzenesulfonic acid benzyl ester Formula: C20H27NO5S MolecularWeight: 393.49708

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OCC2=CC=CC=C2.CC(C)CC(C(=O)O)N

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCC2=CC=CC=C2.CC(C)CC(C(=O)O)N

InChI

InChI=1S/C14H14O3S.C6H13NO2/c1-12-7-9-14(10-8-12)18(15,16)17-11-13-5-3-2-4-6-13;1-4(2)3-5(7)6(8)9/h2-10H,11H2,1H3;4-5H,3,7H2,1-2H3,(H,8,9)