(S)-3-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-2-benzylpropanoic acid

Base Information

• Chemical Name: (S)-3-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-2-benzylpropanoic acid
• CAS No.: 203854-62-0
• Molecular Formula: C25H23NO4
• Molecular Weight: 401.45442
• Hs Code.: 2924299090
• DSSTox Substance ID: DTXSID80514195
• Nikkaji Number: J1.876.554C
• Wikidata: Q82374375
• Mol file: 203854-62-0.mol

Synonyms:203854-62-0;(S)-3-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-2-benzylpropanoic acid;Fmoc-(S)-3-amino-2-benzylpropanoic acid;(2S)-2-benzyl-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;(2S)-2-Benzyl-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)propanoic acid;Benzenepropanoic acid, alpha-[[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]methyl]-, (alphaS)-;MFCD07372497;DTXSID80514195;AKOS016843958;Fmoc-(S)-3-amino-2-benzylpropanoicacid;PS-13031;CS-0186173;F15097;EN300-7420419;(S)-3-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-2-benzylpropanoicacid

Chemical Property of (S)-3-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-2-benzylpropanoic acid

Chemical Property:

• Boiling Point: 629.9±50.0 °C(Predicted)
• PKA: 4.31±0.10(Predicted)
• PSA: 79.12000
• Density: 1.254±0.06 g/cm3(Predicted)
• LogP: 4.67300
• Storage Temp.: 2-8°C
• XLogP3: 4.5
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 8
• Exact Mass: 401.16270821
• Heavy Atom Count: 30
• Complexity: 566

Purity/Quality:

97% ^*data from raw suppliers

(S)-Fmoc-beta2-homophenylalanine ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)CC(CNC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24)C(=O)O
• Isomeric SMILES: C1=CC=C(C=C1)C[C@@H](CNC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24)C(=O)O

Technology Process of (S)-3-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-2-benzylpropanoic acid

There total 12 articles about (S)-3-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-2-benzylpropanoic 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: 78.0%

N-(9H-fluoren-2-ylmethoxycarbonyloxy)succinimide (82911-69-1) + (S)-(–)-β2-homophenylalanine (131683-27-7) → (S)-3-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)-2-benzylpropanoic acid (203854-62-0)

Guidance literature:

With sodium carbonate; In water; acetone; for 2h;

DOI:10.1002/hlca.19980810202

Reference yield: 62.0%

2-benzyl-3-(9H-fluoren-9-ylmethoxycarbonylamino)-propionic acid tert-butyl ester → (S)-3-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)-2-benzylpropanoic acid (203854-62-0)

Guidance literature:

With trifluoroacetic acid; In dichloromethane; at 20 ℃;

DOI:10.1021/ol050630b

Reference yield:

2-Benzylacrylic acid ethyl ester (20593-63-9) → (S)-3-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)-2-benzylpropanoic acid (203854-62-0)

Guidance literature:

Multi-step reaction with 4 steps

1: 86 percent / triethylamine / dimethylformamide / 24 h / 20 °C

2: LHMDS / tetrahydrofuran / 0.5 h / -78 °C

3: HCOONH₄ / 10percent Pd/C / methanol / 2 h / 60 °C

4: 3.52 g / NaHCO₃ / tetrahydrofuran; H₂O / 2 h / 0 - 20 °C

With ammonium formate; sodium hydrogencarbonate; triethylamine; lithium hexamethyldisilazane; 10percent Pd/C; In tetrahydrofuran; methanol; water; N,N-dimethyl-formamide; 1: Michael addition;

DOI:10.1021/jo026738b

upstream raw materials:

N-(9H-fluoren-2-ylmethoxycarbonyloxy)succinimide

(S)-(–)-β²-homophenylalanine

2-Benzylacrylic acid ethyl ester

benzyl bromide

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