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486460-00-8

Basic Information
CAS No.: 486460-00-8
Name: Boc-(R)-3-Amino-4-(2,4,5-trifluorophenyl)butanoic acid
Article Data: 61
Cas Database
Molecular Structure:
Molecular Structure of 486460-00-8 (Boc-(R)-3-Amino-4-(2,4,5-trifluorophenyl)butanoic acid)
Formula: C15H18F3NO4
Molecular Weight: 333.307
Synonyms: Benzenebutanoic acid, b-[[(1,1-dimethylethoxy)carbonyl]amino]-2,4,5-trifluoro-,(bR)-;(3R)-3-[(1,1-Dimethylethoxycarbonyl)amino]-4-(2,4,5-trifluorophenyl)butanoicacid;(3R)-3-[(tert-Butoxycarbonyl)amino]-4-(2,4,5-trifluorophenyl)butanoicacid;(3R)-3-[N-(tert-Butoxycarbonyl)amino]-4-(2,4,5-trifluorophenyl)butanoicacid;(R)-3-(((tert-Butoxy)carbonyl)amino)-4-(2,4,5-trifluorophenyl)butyricacid;(R)-3-[(tert-Butoxycarbonyl)amino]-4-(2,4,5-trifluorophenyl)butanoic acid;
EINECS: 691-120-8
Density: 1.292 g/cm3
Melting Point: 136-138℃
Boiling Point: 443.1 °C at 760 mmHg
Flash Point: 221.8 °C
Solubility: N/A
Appearance: N/A
Hazard Symbols: N/A
Risk Codes: N/A
Safety:
Transport Information: N/A
PSA: 75.63000
LogP: 3.40530
Synthetic route
881995-73-9

3-(R)-tert-butoxycarbonylamino-4-(2,4,5-trifluorophenyl)butyric acid methyl ester

486460-00-8

(3R)-3-[(1,1-dimethylethoxycarbonyl)amino]-4-(2,4,5-trifluorophenyl)butanoic acid

Conditions
ConditionsYield
With lithium hydroxide In tetrahydrofuran; methanol at 20℃; for 3h;99%
With lithium hydroxide monohydrate; water In tetrahydrofuran for 16h;95.1%
Stage #1: 3-(R)-tert-butoxycarbonylamino-4-(2,4,5-trifluorophenyl)butyric acid methyl ester With water; lithium hydroxide In methanol at 20℃; for 24h;
Stage #2: With hydrogenchloride In water; ethyl acetate
95%

C15H16F3NO4

486460-00-8

(3R)-3-[(1,1-dimethylethoxycarbonyl)amino]-4-(2,4,5-trifluorophenyl)butanoic acid

Conditions
ConditionsYield
With palladium on carbon; hydrogen In methanol for 24h;99%
1048703-14-5

(R)-tert-butyl (4-hydroxy-1-(2,4,5-trifluorophenyl)butan-2-yl)carbamate

486460-00-8

(3R)-3-[(1,1-dimethylethoxycarbonyl)amino]-4-(2,4,5-trifluorophenyl)butanoic acid

Conditions
ConditionsYield
With sodium hypochlorite; sodium chlorite; disodium hydrogenphosphate; sodium dihydrogenphosphate; 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical In water; acetonitrile at 38℃; for 0.333333h; Solvent;98%
With sodium hypochlorite; 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; sodium hydrogencarbonate; sodium bromide In dichloromethane at 0℃; for 2h;90%
Stage #1: (R)-tert-butyl (4-hydroxy-1-(2,4,5-trifluorophenyl)butan-2-yl)carbamate With sodium hypochlorite; 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; sodium hydrogencarbonate; sodium bromide In dichloromethane at 0℃; for 2h;
Stage #2: With hydrogenchloride In dichloromethane; water pH=2 - 3;
90%
With sodium hypochlorite; 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical90%
1152439-74-1

(R)-3-tertbutoxycarbonylamino-4-(2,4,5-trifluorophenyl)butyric acid ethyl ester

486460-00-8

(3R)-3-[(1,1-dimethylethoxycarbonyl)amino]-4-(2,4,5-trifluorophenyl)butanoic acid

Conditions
ConditionsYield
With lithium hydroxide monohydrate In methanol; water at 30 - 40℃;95%
Stage #1: (R)-3-tertbutoxycarbonylamino-4-(2,4,5-trifluorophenyl)butyric acid ethyl ester With water; sodium hydroxide In methanol at 40 - 45℃; for 2h;
Stage #2: In methanol; water pH=3; Acidic conditions;
Stage #1: (R)-3-tertbutoxycarbonylamino-4-(2,4,5-trifluorophenyl)butyric acid ethyl ester With sodium hydroxide In methanol; water at 40 - 45℃; for 2h;
Stage #2: In methanol; water pH=3;
486460-25-7

[3-diazo-2-oxo-1-(2,4,5-trifluoro-benzyl)-propyl]-carbamic acid tert-butyl ester

486460-00-8

(3R)-3-[(1,1-dimethylethoxycarbonyl)amino]-4-(2,4,5-trifluorophenyl)butanoic acid

Conditions
ConditionsYield
With silver benzoate In 1,4-dioxane; water for 1.5h; Sonication;94%
With silver benzoate In 1,4-dioxane at 20℃; for 2h; sonication;401 mg
With silver benzoate In 1,4-dioxane; water for 2h; Sonographic reaction;
936630-57-8

(R)-3-amino-4-phenyl(2,4,5-trifluorophenyl)butanoic acid

24424-99-5

di-tert-butyl dicarbonate

486460-00-8

(3R)-3-[(1,1-dimethylethoxycarbonyl)amino]-4-(2,4,5-trifluorophenyl)butanoic acid

Conditions
ConditionsYield
With triethylamine In 1,4-dioxane; water at 20℃;91%
Stage #1: (R)-3-amino-4-phenyl(2,4,5-trifluorophenyl)butanoic acid With lithium hydroxide In 1,4-dioxane; water at 0 - 30℃;
Stage #2: di-tert-butyl dicarbonate In 1,4-dioxane; water at 25 - 30℃;
91%
With sodium hydrogencarbonate In tetrahydrofuran; water at 20℃; for 24h;91%
1276113-61-1

(R)-cyclohexyl 3-(tert-butoxycarbonyl amino)-4-(2,4,5-trifluorophenyl)butyrate

486460-00-8

(3R)-3-[(1,1-dimethylethoxycarbonyl)amino]-4-(2,4,5-trifluorophenyl)butanoic acid

Conditions
ConditionsYield
Stage #1: (R)-cyclohexyl 3-(tert-butoxycarbonyl amino)-4-(2,4,5-trifluorophenyl)butyrate With water; potassium carbonate at 60℃; for 3h;
Stage #2: With hydrogenchloride; water at 20 - 30℃; for 2h;
90%
Stage #1: (R)-cyclohexyl 3-(tert-butoxycarbonyl amino)-4-(2,4,5-trifluorophenyl)butyrate With potassium carbonate In water at 60℃; for 3h;
Stage #2: With hydrogenchloride In water at 20 - 30℃; for 2h;
90%

C16H20F3NO2

486460-00-8

(3R)-3-[(1,1-dimethylethoxycarbonyl)amino]-4-(2,4,5-trifluorophenyl)butanoic acid

Conditions
ConditionsYield
With potassium permanganate In acetone at 20℃; for 3h; Concentration;89%
With ruthenium trichloride; sodium periodate In water; acetonitrile at -10℃; for 2h;70%
24424-99-5

di-tert-butyl dicarbonate

(R)-3-((R)-1-phenylethylamino)-4-(2,4,5-trifluorophenyl)-N-phenyl butanamide

486460-00-8

(3R)-3-[(1,1-dimethylethoxycarbonyl)amino]-4-(2,4,5-trifluorophenyl)butanoic acid

Conditions
ConditionsYield
Stage #1: (R)-3-((R)-1-phenylethylamino)-4-(2,4,5-trifluorophenyl)-N-phenyl butanamide With 5%-palladium/activated carbon; hydrogen In methanol at 70℃; under 6000.6 Torr;
Stage #2: With hydrogenchloride; water In methanol at 90℃;
Stage #3: di-tert-butyl dicarbonate In tetrahydrofuran; water at 10 - 20℃; for 20h;
88%
24424-99-5

di-tert-butyl dicarbonate

diethyl 2-((R)-1-((R)-1,1-dimethylethylsulfinamido)-2-(2,4,5-trifluorophenyl)ethyl)malonate

486460-00-8

(3R)-3-[(1,1-dimethylethoxycarbonyl)amino]-4-(2,4,5-trifluorophenyl)butanoic acid

Conditions
ConditionsYield
Stage #1: diethyl 2-((R)-1-((R)-1,1-dimethylethylsulfinamido)-2-(2,4,5-trifluorophenyl)ethyl)malonate With hydrogenchloride In water for 18h; Reflux;
Stage #2: di-tert-butyl dicarbonate With sodium hydroxide In water at 20℃; pH=8;
88%
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  • BOC-(R)-3-AMINO-4-(2,4,5-TRIFLUORO-PHENYL)-BUTYRIC ACID 486460-00-8

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    BOC-(R)-3-AMINO-4-(2,4,5-TRIFLUORO-PHENYL)-BUTYRIC ACID 486460-00-8

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  • 486460-00-8

  • Casno:

    486460-00-8

    486460-00-8

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Specification

The Boc-(R)-3-Amino-4-(2,4,5-trifluorophenyl)butanoic acid, with the CAS registry number 486460-00-8, is also known as (3R)-N-(tert-Butoxycarbonyl)-3-amino-4-(2,4,5-trifluorophenyl)butanoic acid. It belongs to the product categories of Organic matters.This chemical's molecular formula is C15H18F3NO4 and molecular weight is 333.30. What's more,Its systematic name is (3R)-3-({[(2-Methyl-2-propanyl)oxy]carbonyl}amino)-4-(2,4,5-trifluorophenyl)butanoic acid.

Physical properties about Boc-(R)-3-Amino-4-(2,4,5-trifluorophenyl)butanoic acid are:(1)ACD/LogP: 2.341; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.98; (4)ACD/LogD (pH 7.4): -0.78; (5)ACD/BCF (pH 5.5): 1.55; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 19.59; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 7; (12)Index of Refraction: 1.494; (13)Molar Refractivity: 75.072 cm3; (14)Molar Volume: 257.776 cm3; (15)Surface Tension: 40.6020011901855 dyne/cm; (16)Density: 1.293 g/cm3; (17)Flash Point: 221.754 °C; (18)Enthalpy of Vaporization: 73.842 kJ/mol; (19)Boiling Point: 443.058 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES:Fc1cc(c(F)cc1F)C[C@@H](NC(=O)OC(C)(C)C)CC(=O)O;
(2)Std. InChI:InChI=1S/C15H18F3NO4/c1-15(2,3)23-14(22)19-9(6-13(20)21)4-8-5-11(17)12(18)7-10(8)16/h5,7,9H,4,6H2,1-3H3,(H,19,22)(H,20,21)/t9-/m1/s1;
(3)Std. InChIKey:TUAXCHGULMWHIO-SECBINFHSA-N.