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CAS No.: | 5854-78-4 |
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Name: | H-THR(TBU)-OTBU |
Article Data: | 12 |
Molecular Structure: | |
Formula: | C12H25NO3 |
Molecular Weight: | 231.335 |
Synonyms: | Butyricacid, 2-amino-3-tert-butoxy-, tert-butyl ester (7CI);Butyric acid,2-amino-3-tert-butoxy-, tert-butyl ester, L- (8CI);O-tert-Butyl-L-threoninetert-butyl ester;O-tert-Butylthreonine tert-butyl ester; |
Density: | 0.959 g/cm3 |
Melting Point: | 74-75 °C |
Boiling Point: | 296.1 °C at 760 mmHg |
Flash Point: | 79.3 °C |
PSA: | 61.55000 |
LogP: | 2.55930 |
Conditions | Yield |
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Stage #1: L-threonine With trifluorormethanesulfonic acid In 1,2-dimethoxyethane at -10 - 5℃; Stage #2: isobutene In 1,2-dimethoxyethane at -15 - -10℃; for 48h; Reagent/catalyst; Solvent; | 67.2% |
Stage #1: L-threonine; isobutene With sulfuric acid In 1,2-dimethoxyethane at -5 - 5℃; for 24h; Stage #2: With ammonia In water at 0℃; |
L-threonine
tert-butyl methyl ether
(2S,3R)-tert-butyl 2-amino-3-tert-butoxybutanoate
Conditions | Yield |
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With sulfuric acid at 25℃; for 2h; Molecular sieve; chemoselective reaction; | 30% |
N-Carbobenzoxy-O-tert.-butyl-L-threonin-tert.-butylester
(2S,3R)-tert-butyl 2-amino-3-tert-butoxybutanoate
Conditions | Yield |
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With hydrogen; palladium In methanol | |
With hydrogen; palladium on activated charcoal In methanol | |
With hydrogen; palladium on activated charcoal In N,N-dimethyl-formamide | |
With hydrogen; palladium on activated charcoal In methanol for 2h; Ambient temperature; |
N-benzyloxycarbonyl-L-treonine
isobutene
(2S,3R)-tert-butyl 2-amino-3-tert-butoxybutanoate
Conditions | Yield |
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(i) H2SO4, CH2Cl2, (ii) H2, Pd-BaSO4, MeOH; Multistep reaction; | |
(i) H2SO4, (ii) (hydrogenolysis); Multistep reaction; | |
(i) H2SO4, CH2Cl2, (ii) H2, Pd-C, EtOH; Multistep reaction; |
tert-butyl methyl ether
tert-butyl (2S,3R)-2-amino-3-hydroxybutanoate
(2S,3R)-tert-butyl 2-amino-3-tert-butoxybutanoate
Conditions | Yield |
---|---|
With ZSM-5 supported silicotungstic acid at 70℃; Temperature; |
(2S,3R)-tert-butyl 2-amino-3-tert-butoxybutanoate
2-Azidoethyl α-D-galactopyranosiduronic acid
Conditions | Yield |
---|---|
With N-ethoxycarbonyl-2-ethoxy-1,2-dihydroquinoline In N,N-dimethyl-formamide at 20℃; for 72h; | 100% |
C12H15NO7
(2S,3R)-tert-butyl 2-amino-3-tert-butoxybutanoate
C24H38N2O9
Conditions | Yield |
---|---|
With 2,6-dimethylpyridine; 1-hydroxy-7-aza-benzotriazole; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In N,N-dimethyl-formamide for 24h; | 100% |
(2S,3R)-tert-butyl 2-amino-3-tert-butoxybutanoate
N-Fmoc L-Phe
t-butyl-N-fluoren-9-ylmethyloxycarbonyl-L-phenylalanyl-O-t-butyl-L-threonine
Conditions | Yield |
---|---|
With dicyclohexyl-carbodiimide In dichloromethane; N,N-dimethyl-formamide at 20℃; for 18h; | 99% |
(2S,3R)-tert-butyl 2-amino-3-tert-butoxybutanoate
3-[(tert-butoxycarbonyl)amino]-3-methylbutanoic acid
Conditions | Yield |
---|---|
With pentamethoxy tantalum; 1-(Trimethylsilyl)imidazole In neat (no solvent) at 50℃; for 48h; Inert atmosphere; Sealed tube; | 99% |
L-N-Boc-Ala
(2S,3R)-tert-butyl 2-amino-3-tert-butoxybutanoate
Conditions | Yield |
---|---|
With pentamethoxy tantalum; 1-(Trimethylsilyl)imidazole In neat (no solvent) at 50℃; for 72h; Inert atmosphere; Sealed tube; | 98% |
This chemical is called tert-Butyl O-tert-butyl-L-threoninate, and its CAS registry number is 5854-78-4. With the molecular formula of C12H25NO3, its molecular weight is 231.33. Additionally, this chemical should be sealed at the temperature of -15°C.
Other characteristics of the tert-Butyl O-tert-butyl-L-threoninate can be summarised as followings: (1)ACD/LogP: 2.64; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.92; (4)ACD/LogD (pH 7.4): 2.62; (5)ACD/BCF (pH 5.5): 11.36; (6)ACD/BCF (pH 7.4): 57.12; (7)ACD/KOC (pH 5.5): 123.31; (8)ACD/KOC (pH 7.4): 620.3; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 38.77 Å2; (13)Index of Refraction: 1.448; (14)Molar Refractivity: 64.54 cm3; (15)Molar Volume: 240.9 cm3; (16)Polarizability: 25.58×10-24cm3; (17)Surface Tension: 30.8 dyne/cm; (18)Density: 0.959 g/cm3; (19)Flash Point: 79.3 °C; (20)Enthalpy of Vaporization: 53.59 kJ/mol; (21)Boiling Point: 296.1 °C at 760 mmHg; (22)Vapour Pressure: 0.00146 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: O=C(OC(C)(C)C)[C@@H](N)[C@H](OC(C)(C)C)C
2.InChI: InChI=1/C12H25NO3/c1-8(15-11(2,3)4)9(13)10(14)16-12(5,6)7/h8-9H,13H2,1-7H3/t8-,9+/m1/s1
3.InChIKey: PPDIUNOGUIAFLV-BDAKNGLRBA