H-Glu-OtBu CAS#: 45120-30-7; 凯望编码 (ChemWhat Code): 86232
Identification
| 英文名 | H-Glu-OtBu |
| IUPAC Name | (4S)-4-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid |
| 分子结构 |  |
| CAS编号 | 45120-30-7 |
| MDL Number | MFCD00038562 |
| 别名 | 45120-30-7 h-glu-otbu (S)-4-Amino-5-(tert-butoxy)-5-oxopentanoic acid 1-tert-Butyl L-glutamate 25456-75-1 L-Glutamic acid a-tert-butyl ester L-Glutamic acid alpha-tert-butyl ester (4S)-4-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid L-Glutamic acid 1-tert-butyl ester (4S)-4-azaniumyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoate L-Glu-OtBu EINECS 247-005-6 MFCD00038562 Glu-OtBu H-GluOtBu a-tert-Butyl L-glutamate L-Glutamic acid |A-tert inverted exclamation mark currencybutyl ester glutamic acid t-butyl ester SCHEMBL337707 DTXSID40963342 L-Glutamic acid |A-tert.butyl ester AKOS015995186 AM81742 CS-W018940 FD21402 HY-W018154 AC-32536 AS-10397 1-(1,1-Dimethylethyl) hydrogen L-glutamate B3000 L-Glutamicacid, 1-(1,1-dimethylethyl) ester EN300-260313 (4s)-4-amino-5-tert-butoxy-5-oxopentanoic acid (S)-4-amino-5-tert-butoxy-5-oxopentanoic acid (S)-2-aminopentanedioic acid 1-tert.-butyl ester A872423 J-505143 (4S)-4-AMINO-5-(TERT-BUTOXY)-5-OXOPENTANOIC ACID |
| 分子式 | C9H17NO4 |
| 分子量 | 203.24 |
| InChI | InChI=1S/C9H17NO4/c1-9(2,3)14-8(13)6(10)4-5-7(11)12/h6H,4-5,10H2,1-3H3,(H,11,12)/t6-/m0/s1 |
| InChI Key | QVAQMUAKTNUNLN-LURJTMIESA-N |
| Isomeric SMILES | QVAQMUAKTNUNLN-LURJTMIESA-N |
Physical Data
| Appearance | White powder |
| Melting Point, °C |
| 147 – 148 |
| 143 – 144 |
Spectra
| H-Glu-OtBu CAS#: 45120-30-7 |  |
Route of Synthesis (ROS)
| Conditions | Yield |
| With N-ethyl-N,N-diisopropylamine In dichloromethane at 20 – 30℃; for 3.5h; Experimental Procedure 2 Example 2: Synthesis of Palmitoyl-Glu-OtBu Weigh 160g of Palmitoyl-OSu activated ester (0.45mol),Add 1.6L of dichloromethane,138 g of L-glutamic acid-1-tert-butyl ester (0.0.68 mol) was added, and 87.7 g of N,N’-diisopropylethylamine (0.68 mol) was added dropwise thereto, and the reaction was kept at room temperature (20 ° C to 30 ° C). 3.5 hours.The reaction solution was washed twice with 1.6 L of a 10% aqueous potassium hydrogensulfate solution, and the mixture was separated. The organic phase was collected and washed once with 1.6 L of water. The organic phase was concentrated to dryness.Filtration and drying gave 184 g of Palmitoyl-Glu-OtBu, HPLC purity: 98.6%, yield: 93%. | 93% |
| With N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide for 2h; Experimental Procedure Preparation of N-palmitoyl L-glutamic acid a-t-butoxy ester (ABL3) Preparation of N-palmitoyl L-glutamic acid a-t-butoxy ester (ABL3) Palmitic acid ABL1 (1 .0 g, 3.8 mmol) in THF (10 mL) was treated with N-hydroxy succinimide (0.9 g, 7.6 mmol) and diisopropylcarbodiimide (1 .2 mL, 7.6 mmol) overnight to afford ester (ABL2). The precipitate was removed by filtration, and the volatiles were evaporated in vacuo. The resulting residue was dissolved in DMF (6 mL) and treated with glutamic acid t-butyl ester (0.7 g, 3.4 mmol) and DIEA (1 .8 mL, 10 mmol). After 2 h, the reaction mixture was diluted with water, and the desired product was extracted with Et20. The ether layer was dried over Na2S04, concentrated in vacuo, and the crude mass was purified by Si02 chromatography to afford off-white solid ABL3 (1 .2 g, 74% yield). AP-ESI+ Mass calcd C25H47NO5: 441 .3, Found: 464.0 [M+Na]+ | 74% |
Safety and Hazards
| Pictogram(s) |  |
| Signal | Warning |
| GHS Hazard Statements | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] |
| Precautionary Statement Codes | P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (The corresponding statement to each P-code can be found at the GHS Classification page.) |
Other Data
| Storage | Store at 2~8°, away from light. |
| Shelf Life | 1 year |
| Druglikeness | |
| Lipinski rules component | |
| 分子量 | 203.238 |
| logP | 0.438 |
| HBA | 5 |
| HBD | 2 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 89.62 |
| Rotatable Bond (RotB) | 6 |
| Matching Veber Rules | 2 |
| Use Pattern |
| H-Glu-OtBu CAS#: 45120-30-7 an intermediate in the synthesis of semaglutide and likely plays a crucial role as an intermediate in the synthesis of semaglutide, contributing to its structural integrity, reactivity, and overall efficiency of production. Its inclusion in the synthesis pathway may offer advantages in terms of stability, purity and synthetic efficiency, ultimately supporting the successful development and manufacture of semaglutide for therapeutic use. |
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| Caming Pharmaceutical Limited | <a href="http://www.caming.com/h-glu-otbu-cas-45120-30-7/ |
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