N-tert-Butoxycarbonyl-L-aspartic acid β-benzyl ester
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N-tert-Butoxycarbonyl-L-aspartic acid β-benzyl ester
structure -
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CAS No:
7536-58-5
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Formula:
C16H21NO6
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Chemical Name:
N-tert-Butoxycarbonyl-L-aspartic acid β-benzyl ester
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Synonyms:
L-Aspartic acid,N-[(1,1-dimethylethoxy)carbonyl]-,4-(phenylmethyl) ester;Aspartic acid,N-carboxy-,4-benzyl N-tert-butyl ester,L-;N-(tert-Butyloxycarbonyl)-β-benzyl-L-aspartic acid;N-(tert-Butyloxycarbonyl)-L-aspartic acid β-benzyl ester;N-tert-Butoxycarbonyl-L-aspartic acid 4-benzyl ester;N-tert-Butoxycarbonyl-L-aspartic acid β-benzyl ester;N-(tert-Butoxycarbonyl)aspartic acid β-benzyl ester;β-Benzyl N-tert-butoxycarbonylaspartate;(S)-2-tert-Butoxycarbonylaminosuccinic acid 4-benzyl ester;N-[(1,1-Dimethylethoxy)carbonyl]-L-aspartic acid 4-(phenylmethyl) ester;(2S)-4-(Benzyloxy)-2-[(tert-butoxycarbonyl)amino]-4-oxobutanoic acid;N-tert.-Butoxycarbonyl-L-aspartic acid 4-phenylmethyl ester;(S)-4-(Benzyloxy)-2-[(tert-butoxycarbonyl)amino]-4-oxobutanoic acid;Boc-L-Asp(OBn)-OH;(2S)-2-[(2-Methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoic acid;98482-77-0;115815-47-9;117515-23-8;135962-85-5;144334-23-6;155180-45-3;178327-05-4
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CAS No:
N-tert-Butoxycarbonyl-L-aspartic acid β-benzyl ester Basic Attributes
323.34
323.34
231-406-8
2924299090
Characteristics
102
1.9
White to off-white Powder
1.2±0.1 g/cm3
98-101 °C
508.1°C at 760 mmHg
261.1±30.1 °C
1.527
-20°C
-20 º (c=2, DMF)
Safety Information
IRRITANT
NONH for all modes of transport
3
22-24/25
Stable at room temperature in closed containers under normal storage and handling conditions.
N-tert-Butoxycarbonyl-L-aspartic acid β-benzyl ester Use and Manufacturing
In the single-port in round bottomed flask add L - aspartic acid -4 - benzyl ester (79.7g, 357mmol), sodium bicarbonate (60g, 714.2mmol), water (700 ml) and tetrahydrofuran (550 ml). The reaction system is cooled to 0 °C, the reaction bottle adds by drops two carbon acid tert-butyl ester in (105g, 481mmol), the completion of the dropping, 0 °C reaction under half an hour later, slowly increased to room temperature, stirring for 12 hours. Reduced pressure to remove tetrahydrofuran, aqueous phase of ethyl acetate (20 ml) washing. The aqueous phase is 10percent of the aqueous solution of citric acid (10 ml) to adjust the pH to 1, ethyl acetate (200 ml × 2) extraction, the combined organic phase, the organic phase with saturated salt water (100 ml × 2) washing, drying with anhydrous sodium sulfate. Filtering, evaporating the solvent under reduced pressure, to obtain white solid (104g, 90percent).L-Aspartic acid b-benzyl ester (5) (3 g, 13.4 mmol) was dissolved in 1 M sodium hydroxide (13 mL) and tetrahydrofuran-acetonitrile (1:1 (v/v), 26 mL). To the cooled solution was added dropwise an acetonitrile solution containing di-t-butyloxy-dicarbonate (3.22 g, 14.7 mmol) over 0.5 h. The solution was adjusted to pH 8 by adding 1 M sodium hydroxide (5 mL). The reaction solution was stirred for 24 h and evaporated in vacuo to give an oily product. The cooled oil was acidified with 10 percent potassium hydrogen sulfate (30 mL) to pH 2 and the resulting solution was extracted with ethyl acetate (30 mL × 3). The extracts were combined and dried with anhydrous magnesium sulfate and the evaporation of the filtrate gave a precipitate. Twice recrystallization with ethyl acetate petroleum ether gave 2.5 g (56 percent). m.p. 98 °C (lit.24) 99 °C).
L-Aspartic acid, N-[(1,1-dimethylethoxy)carbonyl]-, 4-(phenylmethyl) ester: INACTIVE
Computed Properties
Molecular Weight:323.34
XLogP3:1.9
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:6
Rotatable Bond Count:9
Exact Mass:323.13688739
Monoisotopic Mass:323.13688739
Topological Polar Surface Area:102
Heavy Atom Count:23
Complexity:423
Defined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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N-tert-Butoxycarbonyl-L-aspartic acid β-benzyl ester
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