4-methylbenzenesulfonic acid; (phenylmethyl) 2-azanyl-3-[3,4-bis(oxidanyl)phenyl]propanoate

Systemtic Name: 4-methylbenzenesulfonic acid; (phenylmethyl) 2-azanyl-3-[3,4-bis(oxidanyl)phenyl]propanoate Openeye Name: benzyl 2-amino-3-(3,4-dihydroxyphenyl)propanoate; 4-methylbenzenesulfonic acid CAS Name: 2-amino-3-(3,4-dihydroxyphenyl)propanoic acid (phenylmethyl) ester; 4-methylbenzenesulfonic acid IUPAC Name: benzyl 2-amino-3-(3,4-dihydroxyphenyl)propanoate; 4-methylbenzenesulfonic acid Traditional Name: 2-amino-3-(3,4-dihydroxyphenyl)propionic acid benzyl ester; tosylic acid Formula: C23H25NO7S MolecularWeight: 459.5121

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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=CC(=C(C=C2)O)O)N

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.C1=CC=C(C=C1)COC(=O)C(CC2=CC(=C(C=C2)O)O)N

InChI

InChI=1S/C16H17NO4.C7H8O3S/c17-13(8-12-6-7-14(18)15(19)9-12)16(20)21-10-11-4-2-1-3-5-11;1-6-2-4-7(5-3-6)11(8,9)10/h1-7,9,13,18-19H,8,10,17H2;2-5H,1H3,(H,8,9,10)