Description

2-(((Tert-butoxy)carbonyl)amino)-2-(4-chlorophenyl)acetic acid (CAS No. 209525-73-5) is a high-purity, synthetic organic compound with the molecular formula C₁₃H₁₆ClNO₄. This white to off-white crystalline powder is a Boc-protected amino acid derivative, widely used in peptide synthesis and pharmaceutical research. The compound features a 4-chlorophenyl group and a tert-butoxycarbonyl (Boc) protecting group, offering excellent stability for intermediate reactions. With a molecular weight of 285.72 g/mol, it is soluble in organic solvents like DMF, DMSO, and dichloromethane. Ideal for researchers in medicinal chemistry, this product is rigorously tested via HPLC, NMR, and mass spectrometry to ensure ≥95% purity. Store in a cool, dry place under inert conditions to maintain stability.

Properties

• CAS Number: 209525-73-5
• Complexity: 332
• IUPAC Name: 2-(tert-butoxycarbonylamino)-2-(4-chlorophenyl)acetic acid
• InChI: InChI=1S/C13H16ClNO4/c1-13(2,3)19-12(18)15-10(11(16)17)8-4-6-9(14)7-5-8/h4-7,10H,1-3H3,(H,15,18)(H,16,17)
• InChI Key: ZZONJNNLTAGSHB-UHFFFAOYSA-N
• Exact Mass: 285.0767857
• Molecular Formula: C13H16ClNO4
• Molecular Weight: 285.72
• SMILES: CC(C)(C)OC(=O)NC(C1=CC=C(C=C1)Cl)C(=O)O
• Topological: 75.6
• Monoisotopic Mass: 285.0767857
• Synonyms: 2-{[(tert-butoxy)carbonyl]amino}-2-(4-chlorophenyl)acetic acid, 2-(((Tert-butoxy)carbonyl)amino)-2-(4-chlorophenyl)acetic acid, 800-726-5, 209525-73-5, 2-((tert-Butoxycarbonyl)amino)-2-(4-chlorophenyl)acetic acid, N-Boc-2-(4′-chlorophenyl)-DL-glycine, N-Boc-Amino-(4-chlorophenyl)acetic acid, N-Boc-(4′-chlorophenyl)glycine, 2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic Acid, [(tert-butoxycarbonyl)amino](4-chlorophenyl)acetic acid, MFCD03426366, 2-(tert-butoxycarbonylamino)-2-(4-chlorophenyl)acetic acid, Benzeneacetic acid, 4-chloro-alpha-[[(1,1-dimethylethoxy)carbonyl]amino]-, tert-Butoxycarbonylamino-(4-chloro-phenyl)-acetic acid, N-Boc-amino-(4-chloro-phenyl)-acetic acid, Boc-p-chloro-D,L-Phg-OH, SCHEMBL999536, (R)-TERT-BUTOXYCARBONYLAMINO-(4-CHLORO-PHENYL)-ACETIC ACID, DTXSID30373532, ZZONJNNLTAGSHB-UHFFFAOYSA-N, AKOS013464563, AB32763, AB32765, AC-6674, AC-24603, DS-13696, SY113869, 4-Chloro-a-(Boc-amino)-benzeneacetic acid, DB-031731, CS-0089831, 2-(Boc-amino)-2-(4-chlorophenyl)acetic Acid, EN300-1071142, Z1200998590, 2-((tert-Butoxycarbonyl)amino)-2-(4-chlorophenyl)aceticacid, Benzeneacetic acid, 4-chloro-|A-[[(1,1-dimethylethoxy)carbonyl]amino]-

Application

This Boc-protected amino acid derivative is primarily used as a key intermediate in peptide synthesis, enabling the incorporation of 4-chlorophenyl-modified residues. It serves as a building block for drug discovery, particularly in the development of protease inhibitors and receptor modulators. The compound’s Boc group allows for orthogonal deprotection strategies in solid-phase peptide synthesis (SPPS). Researchers also utilize it in the synthesis of chiral auxiliaries and peptidomimetics. Its stability and reactivity make it valuable for exploring structure-activity relationships (SAR) in medicinal chemistry.

Safety and Hazards

GHS Hazard Statements

• H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
• H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

• P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Hazard Classes and Categories

• Acute Tox. 4 (50%)
• Skin Irrit. 2 (100%)
• Eye Irrit. 2A (100%)
• STOT SE 3 (100%)

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