3-methylbenzenesulfonic acid; (phenylmethyl) 2-azanyl-3-(1H-imidazol-5-yl)propanoate

Systemtic Name: 3-methylbenzenesulfonic acid; (phenylmethyl) 2-azanyl-3-(1H-imidazol-5-yl)propanoate Openeye Name: benzyl 2-amino-3-(1H-imidazol-5-yl)propanoate; 3-methylbenzenesulfonic acid CAS Name: 2-amino-3-(1H-imidazol-5-yl)propanoic acid (phenylmethyl) ester; 3-methylbenzenesulfonic acid IUPAC Name: benzyl 2-amino-3-(1H-imidazol-5-yl)propanoate; 3-methylbenzenesulfonic acid Traditional Name: 2-amino-3-(1H-imidazol-5-yl)propionic acid benzyl ester; 3-methylbesylic acid Formula: C20H23N3O5S MolecularWeight: 417.47872

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)S(=O)(=O)O.C1=CC=C(C=C1)COC(=O)C(CC2=CN=CN2)N

Isomeric SMILES

CC1=CC(=CC=C1)S(=O)(=O)O.C1=CC=C(C=C1)COC(=O)C(CC2=CN=CN2)N

InChI

InChI=1S/C13H15N3O2.C7H8O3S/c14-12(6-11-7-15-9-16-11)13(17)18-8-10-4-2-1-3-5-10;1-6-3-2-4-7(5-6)11(8,9)10/h1-5,7,9,12H,6,8,14H2,(H,15,16);2-5H,1H3,(H,8,9,10)