Description

Methyl 2-amino-4-((tert-butoxycarbonyl)amino)benzoate (CAS No. 849792-91-2) is a high-purity chemical compound with the molecular formula C₁₃H₁₈N₂O₄. This specialized intermediate features a benzoate ester core functionalized with both an amino group and a tert-butoxycarbonyl (Boc)-protected amino group at the 2- and 4-positions, respectively. Its IUPAC name is methyl 2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate. The Boc group provides orthogonal protection for amines in multi-step synthetic routes, making this compound invaluable in peptide synthesis, medicinal chemistry, and pharmaceutical research. Supplied as a crystalline solid with ≥95% purity (HPLC), it is rigorously tested by GC-MS, ¹H/¹³C NMR, and elemental analysis to ensure batch-to-batch consistency. Store under inert atmosphere at 2-8°C to maintain stability.

Properties

• CAS Number: 849792-91-2
• Complexity: 338
• IUPAC Name: methyl 2-amino-4-(tert-butoxycarbonylamino)benzoate
• InChI: InChI=1S/C13H18N2O4/c1-13(2,3)19-12(17)15-8-5-6-9(10(14)7-8)11(16)18-4/h5-7H,14H2,1-4H3,(H,15,17)
• InChI Key: WPLGMFQZRATGQL-UHFFFAOYSA-N
• Exact Mass: 266.12665706
• Molecular Formula: C13H18N2O4
• Molecular Weight: 266.29
• SMILES: CC(C)(C)OC(=O)NC1=CC(=C(C=C1)C(=O)OC)N
• Topological: 90.7
• Monoisotopic Mass: 266.12665706
• Synonyms: 849792-91-2, Methyl 2-amino-4-((tert-butoxycarbonyl)amino)benzoate, methyl 2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate, Benzoic acid, 2-amino-4-[[(1,1-dimethylethoxy)carbonyl]amino]-, methyl ester, Methyl 2-amino-4-[(tert-butoxycarbonyl)amino]benzoate, MFCD13176796, Methyl2-amino-4-((tert-butoxycarbonyl)amino)benzoate, SCHEMBL4415627, DTXSID70610372, WPLGMFQZRATGQL-UHFFFAOYSA-N, AS-77201, DB-401931, CS-0154416, F17958, Methyl 2-amino-4-{[(tert-butoxy)carbonyl]amino}benzoate, 2-Amino-4-(tert-butoxycarbonylamino)-benzoic acid methyl ester

Application

This Boc-protected aminobenzoate derivative serves as a key building block in the synthesis of non-natural amino acids and peptidomimetics. It is particularly useful in constructing fluorescence probes due to its aromatic amine functionality. Researchers employ it in protease inhibitor development where the ester moiety allows further functionalization. The compound’s orthogonal protection scheme enables selective deprotection in complex multi-step organic syntheses.

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