4-methylbenzenesulfonic acid; (phenylmethyl) 2-azanylbutanoate

Systemtic Name: 4-methylbenzenesulfonic acid; (phenylmethyl) 2-azanylbutanoate Openeye Name: benzyl 2-aminobutanoate; 4-methylbenzenesulfonic acid CAS Name: 2-aminobutanoic acid (phenylmethyl) ester; 4-methylbenzenesulfonic acid IUPAC Name: benzyl 2-aminobutanoate; 4-methylbenzenesulfonic acid Traditional Name: 2-aminobutyric acid benzyl ester; tosylic acid Formula: C18H23NO5S MolecularWeight: 365.44392

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C11H15NO2.C7H8O3S/c1-2-10(12)11(13)14-8-9-6-4-3-5-7-9;1-6-2-4-7(5-3-6)11(8,9)10/h3-7,10H,2,8,12H2,1H3;2-5H,1H3,(H,8,9,10)