- Boc-O-benzyl-L-tyrosine
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Cas Database |
| Name |
Boc-O-benzyl-L-tyrosine |
EINECS | 218-349-4 |
| CAS No. | 2130-96-3 | Density | 1.185 g/cm3 |
| PSA | 84.86000 | LogP | 4.17690 |
| Solubility | Insoluble in water and petroleum ether | Melting Point |
110-112 °C |
| Formula | C21H25NO5 | Boiling Point | 552.4 °C at 760 mmHg |
| Molecular Weight | 371.433 | Flash Point | 287.9 °C |
| Transport Information | N/A | Appearance | White crystalline powder |
| Safety | 22-24/25 | Risk Codes | N/A |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
O-Benzyl-N-((tert-butoxy)carbonyl)-L-tyrosine;(2S)-3-(4-phenylmethoxyphenyl)-2-(tert-butoxycarbonylamino)propanoate;3-(4-phenylmethoxyphenyl)-2-(tert-butoxycarbonylamino)propanoic acid;BOC-L-Tyr(Bzl)-OH;O-benzyl-N-[(tert-butoxy)carbonyl]-L-tyrosine; |
Article Data | 26 |
Boc-O-benzyl-L-tyrosine Synthetic route
| Conditions | Yield |
|---|---|
| With sodium methylate; tetra-(n-butyl)ammonium iodide In methanol at 40℃; for 3h; | 95% |
| Stage #1: Boc-Tyr-OH With sodium hydride In tetrahydrofuran at 20℃; for 0.25h; Inert atmosphere; Stage #2: benzyl bromide With tetra-(n-butyl)ammonium iodide In tetrahydrofuran at 20℃; for 3h; Inert atmosphere; | 91% |
| With sodium methylate In methanol at 40℃; for 3h; | 64% |
| Stage #1: Boc-Tyr-OH; benzyl bromide With tetra-(n-butyl)ammonium iodide; potassium carbonate In N,N-dimethyl-formamide at 20℃; for 48h; Stage #2: With sodium hydroxide In 1,4-dioxane at 20℃; for 24h; |
| Conditions | Yield |
|---|---|
| Stage #1: Boc-Tyr-OH; benzyl chloride With sodium methylate; tetra-(n-butyl)ammonium iodide In methanol at 40℃; for 24h; Stage #2: With hydrogenchloride In methanol; water | 84% |
- 24424-99-5
di-tert-butyl dicarbonate
- 100-39-0
benzyl bromide
- 60-18-4
L-tyrosine
- 2130-96-3
O-benzyl-N-tert-butoxycarbonyl-L-tyrosine
| Conditions | Yield |
|---|---|
| Stage #1: L-tyrosine With sodium hydroxide In water for 1.5h; Stage #2: copper(II) sulfate In water for 0.5h; Stage #3: di-tert-butyl dicarbonate; benzyl bromide | 80% |
| Stage #1: L-tyrosine With copper(ll) sulfate pentahydrate; sodium hydroxide In water at 60℃; for 1.5h; Stage #2: benzyl bromide In methanol; water at 60℃; for 3h; Stage #3: di-tert-butyl dicarbonate Further stages; | 46% |
| Stage #1: L-tyrosine With copper(II) sulfate; sodium hydroxide at 60℃; for 1h; Stage #2: benzyl bromide In methanol at 60℃; for 3h; Stage #3: di-tert-butyl dicarbonate With triethylamine In 1,4-dioxane; water at 0 - 20℃; | 46% |
- 24424-99-5
di-tert-butyl dicarbonate
- 16652-64-5
O-benzyl-S-tyrosine
- 2130-96-3
O-benzyl-N-tert-butoxycarbonyl-L-tyrosine
| Conditions | Yield |
|---|---|
| With sodium hydroxide In 1,4-dioxane; water at 20 - 40℃; for 18h; pH=10.4; | 70% |
| In water; tert-butyl alcohol pH 9.5-10.0; | |
| With sodium hydroxide; sodium hydrogencarbonate In 1,4-dioxane at 20℃; | |
| With sodium hydroxide In water; tert-butyl alcohol at 20℃; | 2.46 g |
| Stage #1: O-benzyl-S-tyrosine With sodium hydroxide In water; tert-butyl alcohol Cooling with ice; Stage #2: di-tert-butyl dicarbonate In water; tert-butyl alcohol at 20℃; Stage #3: With hydrogenchloride In water; tert-butyl alcohol | 2.46 g |
| Conditions | Yield |
|---|---|
| With potassium carbonate In N,N-dimethyl-formamide at 20℃; | 34% |
- 16652-64-5
O-benzyl-S-tyrosine
- 2130-96-3
O-benzyl-N-tert-butoxycarbonyl-L-tyrosine
| Conditions | Yield |
|---|---|
| With 1,4-dioxane; sodium hydroxide anschliessendes Erwaermen mit Azidokohlensaeure-tert-butylester; |
- 1070-19-5
N-(tert-butyloxycarbonyl) azide
- 16652-64-5
O-benzyl-S-tyrosine
- 2130-96-3
O-benzyl-N-tert-butoxycarbonyl-L-tyrosine
- 16965-08-5
1,1-dimethylethyl 2,4,5-trichlorophenyl carbonate
- 16652-64-5
O-benzyl-S-tyrosine
- 2130-96-3
O-benzyl-N-tert-butoxycarbonyl-L-tyrosine
| Conditions | Yield |
|---|---|
| With triethylamine In tert-butyl alcohol |
- 16652-64-5
O-benzyl-S-tyrosine
- 24608-52-4
tert-butyl chloroformate
- 2130-96-3
O-benzyl-N-tert-butoxycarbonyl-L-tyrosine
| Conditions | Yield |
|---|---|
| With sodium hydroxide |
- 1070-19-5
N-(tert-butyloxycarbonyl) azide
- 2130-95-2
O'-benzyl-L-tyrosine ethyl ester hydrochloride
- 2130-96-3
O-benzyl-N-tert-butoxycarbonyl-L-tyrosine
| Conditions | Yield |
|---|---|
| (i) aq. K2CO3, (ii) /BRN= 1363586/, Py, (iii) aq. NaOH; Multistep reaction; |
Boc-O-benzyl-L-tyrosine Specification
The IUPAC name of Boc-O-benzyl-L-tyrosine is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl) propanoic acid . With the CAS registry number 2130-96-3, it is also named as O-Benzyl-N-((tert-butoxy)carbonyl)-L-tyrosine ; L-Tyrosine, N-[(1,1-dimethylethoxy)carbonyl]-O-(phenylmethyl)- ; N-(tert-Butoxycarbonyl)-O-benzyl-L-tyrosine .
The product's categories are Protected Amino Acids, Amino Acids, Tyrosine [Tyr, Y], Boc-Amino Acids and Derivative, Biochemistry and Boc-Amino acid series. Boc-O-benzyl-L-tyrosine is white crystalline powder which is insoluble in water and petroleum ether , dissolved in ethyl acetate and ethanol . It is used to protect amino acids in peptide synthesis. People should not breathe the dust of this product and must avoid contact with skin and eyes.
The Boc-O-benzyl-L-tyrosine can be obtained by the following method. The O-benzyl-L-tyrosine suspends in dioxane solution, and then the crude product is obtained by the acylation reaction with tert-Butoxycarbonyl azide . At pH 9-10, using ethyl acetate to extract, then we can get the product by recrystallization purification.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 4.53 ; (2)# of Rule of 5 Violations: 0 ; (3)ACD/LogD (pH 5.5): 2.52 ; (4)ACD/LogD (pH 7.4): 1.01 ; (5)ACD/BCF (pH 5.5): 15.74 ; (6)ACD/BCF (pH 7.4): 1 ; (7)ACD/KOC (pH 5.5): 66.78 ; (8)ACD/KOC (pH 7.4): 2.07 ; (9)#H bond acceptors: 6 ; (10)#H bond donors: 2 ; (11)#Freely Rotating Bonds: 9 ; (12)Index of Refraction: 1.562 ; (13)Molar Refractivity: 101.62 cm3 ; (14)Molar Volume: 313.3 cm3 ; (15)Polarizability: 40.28×10-24 cm3 ; (16)Surface Tension: 46.5 dyne/cm ; (17)Enthalpy of Vaporization: 87.66 kJ/mol ; (18)Vapour Pressure: 4.87E-13 mmHg at 25°C ; (19)Rotatable Bond Count: 9 ; (20)Tautomer Count: 2 ; (21)Exact Mass: 371.173273 ; (22)MonoIsotopic Mass: 371.173273 ; (23)Topological Polar Surface Area: 84.9 ; (24)Heavy Atom Count: 27.
People can use the following data to convert to the molecule structure. SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)O)Cc2ccc(OCc1ccccc1)cc2; InChI: InChI=1/C21H25NO5/c1-21(2,3)27-20(25)22-18(19(23)24)13-15-9-11-17(12-10-15)26-14-16-7-5-4-6-8-16/h4-12,18H,13-14H2,1-3H3,(H,22,25)(H,23,24)/t18-/m0/s1.
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