(S)-2-((tert-Butoxycarbonyl)amino)-2-(4-fluorophenyl)acetic acid

Base Information

• Chemical Name: (S)-2-((tert-Butoxycarbonyl)amino)-2-(4-fluorophenyl)acetic acid
• CAS No.: 142186-36-5
• Molecular Formula: C13H16 F N O4
• Molecular Weight: 269.273
• Hs Code.: 2922509090
• DSSTox Substance ID: DTXSID60370337
• Nikkaji Number: J2.484.924D
• Wikidata: Q82157524
• Mol file: 142186-36-5.mol

Synonyms:142186-36-5;(S)-2-((tert-Butoxycarbonyl)amino)-2-(4-fluorophenyl)acetic acid;(S)-N-BOC-4-FLUOROPHENYLGLYCINE;(2S)-2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;(S)-2-(tert-butoxycarbonylamino)-2-(4-fluorophenyl)acetic acid;SCHEMBL1162807;DTXSID60370337;IEQBOUSLFRLKKX-JTQLQIEISA-N;(S)-2-((tert-Butoxycarbonyl)amino)-2-(4-fluorophenyl)aceticacid;BCP06234;BOC-4-FLUORO-L-PHENYLGLYCINE;MFCD01320862;DS-12110;CS-0137919;(S)-N-Boc-4-fluorophenylglycine, AldrichCPR;N13019;EN300-1071140;N-(tert-Butoxycarbonyl)-4-fluoro-L-phenylglycine;(2s)-[(tert-butoxycarbonyl)amino](4-fluorophenyl)acetic acid;(2S)-[(tert-butoxycarbonyl)amino](4-fluorophenyl)ethanoic acid;(2S)-2-{[(tert-butoxy)carbonyl]amino}-2-(4-fluorophenyl)acetic acid;Benzeneaceticacid, a-[[(1,1-dimethylethoxy)carbonyl]amino]-4-fluoro-,(S)-;Benzeneacetic acid, alpha-[[(1,1-dimethylethoxy)carbonyl]amino]-4-fluoro-, (alphaS)-

Chemical Property of (S)-2-((tert-Butoxycarbonyl)amino)-2-(4-fluorophenyl)acetic acid

Chemical Property:

• Vapor Pressure: 2.1E-07mmHg at 25°C
• Melting Point: 130.2 °C
• Boiling Point: 408.4°Cat760mmHg
• PKA: 3.47±0.10(Predicted)
• Flash Point: 200.8°C
• PSA: 75.63000
• Density: g/cm³
• LogP: 2.86700
• Storage Temp.: 2-8°C
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 269.10633615
• Heavy Atom Count: 19
• Complexity: 332

Purity/Quality:

98%min ^*data from raw suppliers

Boc-(S)-2-amino-2-(4-fluorophenyl)aceticAcid ^*data from reagent suppliers

Safty Information:

• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)OC(=O)NC(C1=CC=C(C=C1)F)C(=O)O
• Isomeric SMILES: CC(C)(C)OC(=O)N[C@@H](C1=CC=C(C=C1)F)C(=O)O

Technology Process of (S)-2-((tert-Butoxycarbonyl)amino)-2-(4-fluorophenyl)acetic acid

There total 6 articles about (S)-2-((tert-Butoxycarbonyl)amino)-2-(4-fluorophenyl)acetic acid which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 97.0%

di-tert-butyl dicarbonate (24424-99-5) + (S)-2-amino-2-(4-fluorophenyl)acetic acid (19883-57-9) → (S)-2-((tert-butoxycarbonyl)amino)-2-(4-fluorophenyl)acetic acid (142186-36-5)

Guidance literature:

di-tert-butyl dicarbonate; (S)-2-amino-2-(4-fluorophenyl)acetic acid; With sodium carbonate; In tetrahydrofuran; water; at 20 ℃;

With hydrogenchloride; pH=3;

Reference yield:

C15H20FNO3S (1021948-11-7) → (S)-2-((tert-butoxycarbonyl)amino)-2-(4-fluorophenyl)acetic acid (142186-36-5)

Guidance literature:

With Tri-n-octylamine; water; In various solvent(s); at 37 ℃; for 20h; pH=8.0;

DOI:10.1002/adsc.200700050

Reference yield:

carbon dioxide (124-38-9,18923-20-1) + N-(trimethylsilyl)-N-(tert-butyloxycarbonyl)-4-fluorobenzylamine (196707-30-9) → (S)-2-((tert-butoxycarbonyl)amino)-2-(4-fluorophenyl)acetic acid (142186-36-5) + (2R)-2-{[(tert-butoxy)carbonyl]amino}-2-(4-fluorophenyl)acetic acid (196707-32-1)

Guidance literature:

With sec.-butyllithium; (-)-sparteine; In hexane; at -78 ℃; for 0.333333h; Yield given. Yields of byproduct given. Title compound not separated from byproducts;

DOI:10.1016/S0040-4039(97)01515-3

upstream raw materials:

carbon dioxide

N-(trimethylsilyl)-N-(tert-butyloxycarbonyl)-4-fluorobenzylamine

di-tert-butyl dicarbonate

(S)-2-amino-2-(4-fluorophenyl)acetic acid

Downstream raw materials:

(S)-N-(tert-butoxycarbonyl)-(4-fluorophenyl)glycinamide

C₂₀H₂₁FN₂O₇S

C₂₀H₂₃FN₂O₅S

C₁₉H₂₀FN₃O₇S

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