4-methylbenzenesulfonic acid; (phenylmethyl) 3-azanyl-3-phenyl-propanoate

Systemtic Name: 4-methylbenzenesulfonic acid; (phenylmethyl) 3-azanyl-3-phenyl-propanoate Openeye Name: benzyl 3-amino-3-phenyl-propanoate; 4-methylbenzenesulfonic acid CAS Name: 3-amino-3-phenylpropanoic acid (phenylmethyl) ester; 4-methylbenzenesulfonic acid IUPAC Name: benzyl 3-amino-3-phenylpropanoate; 4-methylbenzenesulfonic acid Traditional Name: 3-amino-3-phenyl-propionic acid benzyl ester; tosylic acid Formula: C23H25NO5S MolecularWeight: 427.5133

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C16H17NO2.C7H8O3S/c17-15(14-9-5-2-6-10-14)11-16(18)19-12-13-7-3-1-4-8-13;1-6-2-4-7(5-3-6)11(8,9)10/h1-10,15H,11-12,17H2;2-5H,1H3,(H,8,9,10)