L-Glutamic acid 5-tert-butyl ester CAS#: 2419-56-9; ChemWhat Code: 86097
Identification
| Product Name | L-Glutamic acid 5-tert-butyl ester |
| IUPAC Name | (2S)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid |
| Molecular Structure |  |
| CAS Registry Number | 2419-56-9 |
| EINECS Number | No data available |
| MDL Number | MFCD00038580 |
| Beilstein Registry Number | No data available |
| Synonyms | L-glutamic acid 5-tert-butyl ester(S)-2-amino-5-(tert-butoxy)-5-oxopentanoic acidGlu(OtBu)-OHH-Glu(OtBu)-OHL-glutamic acid tert-butyl esterL-Glu(OtBu)-OH(L)-glutamic acid γ-tert-butyl ester |
| Molecular Formula | C9H17NO4 |
| Molecular Weight | 203.238 |
| InChI | InChI=1S/C9H17NO4/c1-9(2,3)14-7(11)5-4-6(10)8(12)13/h6H,4-5,10H2,1-3H3,(H,12,13)/t6-/m0/s1 |
| InChI Key | OIOAKXPMBIZAHL-LURJTMIESA-N |
| Canonical SMILES | CC(C)(C)OC(=O)CCC@HC(=O)O |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| US2003/236430 | Preparation of protected amino acids | 2003 |
Physical Data
| Appearance | White to off white powder |
| Solubility | No data available |
| Flash Point | No data available |
| Refractive index | No data available |
| Sensitivity | No data available |
| Melting Point, °C | Comment (Melting Point) |
| 180 – 180.5 | Crystallization with 0.25 Mol(s) H2O |
| 182 – 183 | |
| 186 – 187 | |
| 190 – 191 | Decomposition |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Frequency (NMR Spectroscopy), MHz |
| Chemical shifts | 1H | tetradeuteriomethanol | 300 |
| 1H | tetradeuteriomethanol | 300 |
| Description (Mass Spectrometry) |
| Spectrum |
Route of Synthesis (ROS)
| Conditions | Yield |
| With sodium hydrogencarbonate In 1,4-dioxane; water for 24h; | 100% |
Safety and Hazards
| Pictogram(s) |  |
| Signal | Warning |
| GHS Hazard Statements | H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] Information may vary between notifications depending on impurities, additives, and other factors. |
| 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
| Transportation | NONH for all modes of transport |
| Under the room temperature and away from light | |
| HS Code | No data available |
| Storage | Store in dry, ventilated place, away from direct sunlight, at temperature ≤35°C. |
| Shelf Life | 1 year |
| Market Price | USD |
| Druglikeness | |
| Lipinski rules component | |
| Molecular Weight | 203.238 |
| logP | -1.728 |
| 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 |
| L-Glutamic acid 5-tert-butyl ester (CAS 2419-56-9) is an important organic intermediate widely used in peptide synthesis as a protecting group, in pharmaceutical production as a key intermediate for drugs targeting the nervous system, in the food industry as a flavor enhancer or MSG substitute, in agricultural research as a potential plant growth regulator, and in cosmetics for its moisturizing properties. Its tert-butyl ester group enhances solubility and stability, making it valuable in various biochemical and fine chemical applications. |
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