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Cas Database

Name	O-tert-Butyl-L-threonine tert-butyl ester	EINECS	N/A
CAS No.	5854-78-4	Density	0.959 g/cm³
PSA	61.55000	LogP	2.55930
Solubility	N/A	Melting Point	74-75 °C
Formula	C₁₂H₂₅NO₃	Boiling Point	296.1 °C at 760 mmHg
Molecular Weight	231.335	Flash Point	79.3 °C
Transport Information	N/A	Appearance	N/A
Safety		Risk Codes	N/A
Molecular Structure		Hazard Symbols	N/A
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;	Article Data	12

O-tert-Butyl-L-threonine tert-butyl ester Synthetic route

: 72-19-5
L-threonine

: 115-11-7
isobutene

: 5854-78-4
(2S,3R)-tert-butyl 2-amino-3-tert-butoxybutanoate

Conditions

Conditions	Yield
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℃;

: 72-19-5
L-threonine

: 1634-04-4
tert-butyl methyl ether

: 5854-78-4
(2S,3R)-tert-butyl 2-amino-3-tert-butoxybutanoate

Conditions

Conditions	Yield
With sulfuric acid at 25℃; for 2h; Molecular sieve; chemoselective reaction;	30%

: 14437-51-5
N-Carbobenzoxy-O-tert.-butyl-L-threonin-tert.-butylester

: 5854-78-4
(2S,3R)-tert-butyl 2-amino-3-tert-butoxybutanoate

Conditions

Conditions	Yield
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;

: 19728-63-3
N-benzyloxycarbonyl-L-treonine

: 115-11-7
isobutene

: 5854-78-4
(2S,3R)-tert-butyl 2-amino-3-tert-butoxybutanoate

Conditions

Conditions	Yield
(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;

: 1634-04-4
tert-butyl methyl ether

: 17083-30-6, 66748-90-1, 67580-85-2, 150693-46-2, 150693-47-3
tert-butyl (2S,3R)-2-amino-3-hydroxybutanoate

: 5854-78-4
(2S,3R)-tert-butyl 2-amino-3-tert-butoxybutanoate

Conditions

Conditions	Yield
With ZSM-5 supported silicotungstic acid at 70℃; Temperature;

: 5854-78-4
(2S,3R)-tert-butyl 2-amino-3-tert-butoxybutanoate

: 158000-10-3
2-Azidoethyl α-D-galactopyranosiduronic acid

: N-(2-Azidoethyl α-D-galactopyranosiduronoyl)-O-(tert-butyl)-L-threonine tert-butyl ester

Conditions

Conditions	Yield
With N-ethoxycarbonyl-2-ethoxy-1,2-dihydroquinoline In N,N-dimethyl-formamide at 20℃; for 72h;	100%

: 1147133-24-1
C12H15NO7

: 5854-78-4
(2S,3R)-tert-butyl 2-amino-3-tert-butoxybutanoate

: 1147134-79-9
C24H38N2O9

Conditions

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%

: 5854-78-4
(2S,3R)-tert-butyl 2-amino-3-tert-butoxybutanoate

: 35661-40-6
N-Fmoc L-Phe

: 87720-56-7
t-butyl-N-fluoren-9-ylmethyloxycarbonyl-L-phenylalanyl-O-t-butyl-L-threonine

Conditions

Conditions	Yield
With dicyclohexyl-carbodiimide In dichloromethane; N,N-dimethyl-formamide at 20℃; for 18h;	99%

: 5854-78-4
(2S,3R)-tert-butyl 2-amino-3-tert-butoxybutanoate

: 129765-95-3
3-[(tert-butoxycarbonyl)amino]-3-methylbutanoic acid

: Boc-β-HoAib-L-Thr(t-Bu)-O-t-Bu

Conditions

Conditions	Yield
With pentamethoxy tantalum; 1-(Trimethylsilyl)imidazole In neat (no solvent) at 50℃; for 48h; Inert atmosphere; Sealed tube;	99%

: 15761-38-3
L-N-Boc-Ala

: 5854-78-4
(2S,3R)-tert-butyl 2-amino-3-tert-butoxybutanoate

: Boc-L-Ala-L-Thr(t-Bu)-O-t-Bu

Conditions

Conditions	Yield
With pentamethoxy tantalum; 1-(Trimethylsilyl)imidazole In neat (no solvent) at 50℃; for 72h; Inert atmosphere; Sealed tube;	98%

O-tert-Butyl-L-threonine tert-butyl ester Specification

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

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