4-methylbenzenesulfonic acid; (phenylmethyl) 2-azanyl-3-(2-phenyl-1,3-benzodioxol-5-yl)propanoate

Systemtic Name: 4-methylbenzenesulfonic acid; (phenylmethyl) 2-azanyl-3-(2-phenyl-1,3-benzodioxol-5-yl)propanoate Openeye Name: benzyl 2-amino-3-(2-phenyl-1,3-benzodioxol-5-yl)propanoate; 4-methylbenzenesulfonic acid CAS Name: 2-amino-3-(2-phenyl-1,3-benzodioxol-5-yl)propanoic acid (phenylmethyl) ester; 4-methylbenzenesulfonic acid IUPAC Name: benzyl 2-amino-3-(2-phenyl-1,3-benzodioxol-5-yl)propanoate; 4-methylbenzenesulfonic acid Traditional Name: 2-amino-3-(2-phenyl-1,3-benzodioxol-5-yl)propionic acid benzyl ester; tosylic acid Formula: C30H29NO7S MolecularWeight: 547.61876

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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)C(CC2=CC3=C(C=C2)OC(O3)C4=CC=CC=C4)N

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.C1=CC=C(C=C1)COC(=O)C(CC2=CC3=C(C=C2)OC(O3)C4=CC=CC=C4)N

InChI

InChI=1S/C23H21NO4.C7H8O3S/c24-19(22(25)26-15-16-7-3-1-4-8-16)13-17-11-12-20-21(14-17)28-23(27-20)18-9-5-2-6-10-18;1-6-2-4-7(5-3-6)11(8,9)10/h1-12,14,19,23H,13,15,24H2;2-5H,1H3,(H,8,9,10)