(S)-3-((tert-Butoxycarbonyl)amino)-3-(3-fluorophenyl)propanoic acid

Base Information

• Chemical Name: (S)-3-((tert-Butoxycarbonyl)amino)-3-(3-fluorophenyl)propanoic acid
• CAS No.: 500770-72-9
• Molecular Formula: C14H18FNO4
• Molecular Weight: 283.3
• Hs Code.: 2924299090
• DSSTox Substance ID: DTXSID50426610
• Mol file: 500770-72-9.mol

Synonyms:500770-72-9;(S)-3-((tert-Butoxycarbonyl)amino)-3-(3-fluorophenyl)propanoic acid;Boc-(S)-3-Amino-3-(3-fluoro-phenyl)-propionic acid;(3S)-3-(3-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(S)-3-(BOC-AMINO)-3-(3-FLUOROPHENYL)PROPANOIC ACID;Boc-(S)-3-amino-3-(3-fluorophenyl)propionic acid;SCHEMBL3069373;Boc-3-Fluoro-L-b-phenylalanine;DTXSID50426610;MFCD03427918;AKOS013462894;AC-25389;AS-37721;CS-0179095;EN300-1162724;boc-(s)-3-amino-3-(3-fluorophenyl)propanoic acid;Boc-(S)-3-amino-3-(3-fluoro-phenyl)-propionic acid, AldrichCPR;(3S)-3-[(tert-Butoxycarbonyl)amino]-3-(3-fluorophenyl)propanoic acid;(3S)-3-{[(tert-butoxy)carbonyl]amino}-3-(3-fluorophenyl)propanoic acid

Chemical Property of (S)-3-((tert-Butoxycarbonyl)amino)-3-(3-fluorophenyl)propanoic acid

Chemical Property:

• Boiling Point: 422.1±40.0 °C(Predicted)
• PKA: 4.26±0.10(Predicted)
• PSA: 75.63000
• Density: 1.214±0.06 g/cm3(Predicted)
• LogP: 3.25710
• Storage Temp.: 2-8°C
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 283.12198622
• Heavy Atom Count: 20
• Complexity: 354

Purity/Quality:

97% ^*data from raw suppliers

(S)-3-((tert-Butoxycarbonyl)amino)-3-(3-fluorophenyl)propanoicacid 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 22

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of (S)-3-((tert-Butoxycarbonyl)amino)-3-(3-fluorophenyl)propanoic acid

There total 3 articles about (S)-3-((tert-Butoxycarbonyl)amino)-3-(3-fluorophenyl)propanoic 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: 65.0%

3-tert-butoxycarbonylamino-3-(3-fluoro-phenyl)-propionic acid tert-butylester → (S)-[1-(3-fluoro-phenyl)-3-hydroxy-propyl]-carbamic acid tert-butyl ester (500770-72-9,500789-04-8)

Guidance literature:

With lithium aluminium tetrahydride; In tetrahydrofuran; at 0 - 20 ℃; for 2.33333h;

Reference yield:

tert-butyl (3S,αR)-3-[N-benzyl-N-(α-methylbenzyl)amino]-3-(3'-fluorophenyl)propanoate (277745-39-8) → (S)-[1-(3-fluoro-phenyl)-3-hydroxy-propyl]-carbamic acid tert-butyl ester (500770-72-9,500789-04-8)

Guidance literature:

Multi-step reaction with 2 steps

1: hydrogen / Pd(OH)2/C / ethanol / 24 h / 20 °C / 3750.38 Torr

2: lithium aluminium tetrahydride / tetrahydrofuran / 2.33 h / 0 - 20 °C

With lithium aluminium tetrahydride; hydrogen; Pd(OH)2/C; In tetrahydrofuran; ethanol;

Reference yield:

(E)-3-(3-fluorophenyl)acrylic acid tert-butyl ester (277745-38-7) → (S)-[1-(3-fluoro-phenyl)-3-hydroxy-propyl]-carbamic acid tert-butyl ester (500770-72-9,500789-04-8)

Guidance literature:

Multi-step reaction with 3 steps

1.1: n-butyllithium / tetrahydrofuran; hexanes / 0.17 h / -78 - 20 °C

1.2: 2 h

2.1: hydrogen / Pd(OH)2/C / ethanol / 24 h / 20 °C / 3750.38 Torr

3.1: lithium aluminium tetrahydride / tetrahydrofuran / 2.33 h / 0 - 20 °C

With lithium aluminium tetrahydride; n-butyllithium; hydrogen; Pd(OH)2/C; In tetrahydrofuran; hexanes; ethanol;

upstream raw materials:

tert-butyl (3S,αR)-3-[N-benzyl-N-(α-methylbenzyl)amino]-3-(3'-fluorophenyl)propanoate

(E)-3-(3-fluorophenyl)acrylic acid tert-butyl ester

Downstream raw materials:

(S)-(1-(3-fluorophenyl)-3-oxopropyl)-carbamic acid tert-butyl ester

C₃₀H₄₂FN₃O₅S

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