(S)-4-(4-(Benzyloxy)phenyl)-3-((tert-butoxycarbonyl)amino)butanoic acid

Base Information

• Chemical Name: (S)-4-(4-(Benzyloxy)phenyl)-3-((tert-butoxycarbonyl)amino)butanoic acid
• CAS No.: 126825-16-9
• Molecular Formula: C22H27NO5
• Molecular Weight: 385.46
• Hs Code.: 2924299090
• DSSTox Substance ID: DTXSID60375827
• Wikidata: Q72442510
• Mol file: 126825-16-9.mol

Synonyms:126825-16-9;Boc-L-beta-homotyrosine(OBzl);(S)-4-(4-(Benzyloxy)phenyl)-3-((tert-butoxycarbonyl)amino)butanoic acid;(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylmethoxyphenyl)butanoic acid;Boc-beta-Homotyr(Bzl)-OH;Boc-L-beta-HTyr(Bzl)-OH;Boc-O-benzyl-L-beta-homotyrosine;(S)-b-(Boc-amino)-4-benzyloxylbenzenebutanoic acid;SCHEMBL2617274;Boc-L-?-Homo-Tyr(OBzl)-OH;DTXSID60375827;HTZSKDKNNZPVMJ-SFHVURJKSA-N;MFCD01862863;(3S)-4-[4-(benzyloxy)phenyl]-3-[(tert-butoxycarbonyl)amino]butanoic acid;AKOS015900951;Benzenebutanoic acid, beta-[[(1,1-dimethylethoxy)carbonyl]amino]-4-(phenylmethoxy)-, (betaS)-;AC-22099;AS-47143;CS-0154495;F12287;Boc-beta-Homotyr(Bzl)-OH, >=97.0% (HPLC);A805614;(S)-4-(4-(Benzyloxy)phenyl)-3-((tert-butoxycarbonyl)amino)butanoicacid;(3S)-4-[4-(benzyloxy)phenyl]-3-{[(tert-butoxy)carbonyl]amino}butanoic acid;Benzenebutanoic acid,b-[[(1,1-dimethylethoxy)carbonyl]amino]-4-(phenylmethoxy)-,(bs)-

Chemical Property of (S)-4-(4-(Benzyloxy)phenyl)-3-((tert-butoxycarbonyl)amino)butanoic acid

Chemical Property:

• Vapor Pressure: 1E-13mmHg at 25°C
• Melting Point: 148-150℃
• Refractive Index: 1.557
• Boiling Point: 567.7 °C at 760 mmHg
• PKA: 4.44±0.10(Predicted)
• Flash Point: 297.1 °C
• PSA: 84.86000
• Density: 1.168 g/cm³
• LogP: 4.56700
• Storage Temp.: Store at 0-5°C
• XLogP3: 3.9
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 10
• Exact Mass: 385.18892296
• Heavy Atom Count: 28
• Complexity: 488

Purity/Quality:

98%＋ ^*data from raw suppliers

Boc-β-Homotyr(Bzl)-OH ≥97.0% (HPLC) ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)OC(=O)NC(CC1=CC=C(C=C1)OCC2=CC=CC=C2)CC(=O)O
• Isomeric SMILES: CC(C)(C)OC(=O)N[C@@H](CC1=CC=C(C=C1)OCC2=CC=CC=C2)CC(=O)O

Technology Process of (S)-4-(4-(Benzyloxy)phenyl)-3-((tert-butoxycarbonyl)amino)butanoic acid

There total 1 articles about (S)-4-(4-(Benzyloxy)phenyl)-3-((tert-butoxycarbonyl)amino)butanoic 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: 90.0%

3-S-amino-4-(4-benzyloxy-phenyl)-butyric acid (624741-09-9) + di-tert-butyl dicarbonate (24424-99-5) → N-tert-butyloxycarbonyl-(O-benzyl)-L-β-homotyrosine (126825-16-9)

Guidance literature:

3-S-amino-4-(4-benzyloxy-phenyl)-butyric acid; With sodium bicarbonate; triethylamine; In 1,4-dioxane; water; at 20 ℃; for 2h;

di-tert-butyl dicarbonate; In 1,4-dioxane; water; at 0 - 20 ℃; for 19.5h;

With potassium hydrogen sulphate; In water; at 0 ℃; pH=2.1;

Reference yield: 95.0%

N-tert-butyloxycarbonyl-(O-benzyl)-L-β-homotyrosine (126825-16-9) + methyl iodide (74-88-4) → 4-(4-benzyloxy-phenyl)-3-tert-butoxycarbonylamino-butyric acid methyl ester (127106-65-4)

Guidance literature:

With potassium carbonate; In acetone; at 50 ℃;

DOI:10.1039/d0md00098a

Reference yield:

N-tert-butyloxycarbonyl-(O-benzyl)-L-β-homotyrosine (126825-16-9) → (Boc-β3-homo-Tyr(Bzl)-NH-)2

Guidance literature:

N-tert-butyloxycarbonyl-(O-benzyl)-L-β-homotyrosine; With benzotriazol-1-ol; O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate; N-ethyl-N,N-diisopropylamine; In dichloromethane; N,N-dimethyl-formamide; for 0.166667h;

With hydrazine dihydrochloride; In dichloromethane; N,N-dimethyl-formamide; at 20 ℃; for 24h;

DOI:10.1002/psc.2869

upstream raw materials:

3-S-amino-4-(4-benzyloxy-phenyl)-butyric acid

di-tert-butyl dicarbonate

Downstream raw materials:

4-(4-benzyloxy-phenyl)-3-tert-butoxycarbonylamino-butyric acid methyl ester

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