| Size | Price | Stock | Qty |
|---|---|---|---|
| 100g |
|
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| 250g |
|
||
| Other Sizes |
| Targets |
ATP (binding energy -15.634 kJ/mol from molecular modeling calculation using Sybyl 7.1 Tripos force field) [1]
|
|---|---|
| ln Vitro |
Boc-Ala-OH formed non-covalent complexes with ATP detected by ESI-MS, showing protonated and sodium adduct ions such as m/z 763 [ATP(3Na)+Boc-Ala+H]+, 785, 807, 829.
MS/MS fragmentation of the complex ions resulted in loss of Boc-Ala to produce [ATP(4Na)+H]+ at m/z 596, confirming 1:1 binding. By adjusting capillary exit voltage, the adduct ion between ATP and Boc-Ala disappeared at 236.6 V, while the ATP-DIPP-Ala adduct persisted up to 320 V, indicating weaker affinity of Boc-Ala compared to DIPP-Ala. In a competition experiment mixing ATP, Boc-Ala, and DIPP-Ala, only ATP-DIPP-Ala complex was observed, further confirming that DIPP-Ala has stronger affinity for ATP than Boc-Ala. The binding energy of Boc-Ala with ATP was calculated as -15.634 kJ/mol, which is higher (less negative) than that of DIPP-Ala (-35.407 kJ/mol) but lower (more negative) than that of Ala (-6.555 kJ/mol), giving an affinity sequence DIPP-Ala > Boc-Ala > Ala. [1] |
| Toxicity/Toxicokinetics |
Boc-Ala-OH was used as a mono-N-protected amino acid (MPAA) ligand in palladium(II)-catalyzed enantioselective C-H olefination. In the kinetic resolution of racemic 3-chloromandelic acid with methyl acrylate, Boc-L-Ala-OH (L1) gave a selectivity factor (s) of 21 at 18% conversion (Table 1, entry 1). [2]
Boc-Ala-OH was selected as a starting material (negative control) for the synthesis of betulin amino acid esters. It was used in the synthesis of betulin-Ala-NH2 after deprotection; the biological activity of betulin-Ala-NH2 was tested, but Boc-Ala-OH itself was not directly evaluated for cytotoxicity. [3] |
| References |
|
| Molecular Formula |
C8H15NO4
|
|---|---|
| Molecular Weight |
189.2090
|
| Exact Mass |
189.1
|
| CAS # |
15761-38-3
|
| Related CAS # |
Boc-Ala-OH-1-13C;201740-78-5;Boc-L-Ala-OH-3-13C;201740-79-6;Boc-L-Ala-OH-2-13C;201612-65-9;Boc-L-Ala-OH-d3;161602-47-7;Boc-L-Ala-OH-15N;139952-87-7;Boc-L-Ala-OH-d4;714964-61-1;Boc-L-Ala-OH-d;88181-11-7
|
| PubChem CID |
85082
|
| Appearance |
White to off-white solid powder
|
| Density |
1.1±0.1 g/cm3
|
| Boiling Point |
320.9±25.0 °C at 760 mmHg
|
| Melting Point |
79-83 °C(lit.)
|
| Flash Point |
147.9±23.2 °C
|
| Vapour Pressure |
0.0±1.5 mmHg at 25°C
|
| Index of Refraction |
1.460
|
| LogP |
1.1
|
| Hydrogen Bond Donor Count |
2
|
| Hydrogen Bond Acceptor Count |
4
|
| Rotatable Bond Count |
4
|
| Heavy Atom Count |
13
|
| Complexity |
207
|
| Defined Atom Stereocenter Count |
1
|
| SMILES |
C[C@@H](C(=O)O)NC(=O)OC(C)(C)C
|
| InChi Key |
QVHJQCGUWFKTSE-YFKPBYRVSA-N
|
| InChi Code |
InChI=1S/C8H15NO4/c1-5(6(10)11)9-7(12)13-8(2,3)4/h5H,1-4H3,(H,9,12)(H,10,11)/t5-/m0/s1
|
| Chemical Name |
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
|
| HS Tariff Code |
2934.99.9001
|
| Storage |
Powder -20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month |
| Shipping Condition |
Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)
|
| Solubility (In Vitro) |
DMSO : ~100 mg/mL (~528.51 mM)
|
|---|---|
| Solubility (In Vivo) |
Note: Listed below are some common formulations that may be used to formulate products with low water solubility (e.g. < 1 mg/mL), you may test these formulations using a minute amount of products to avoid loss of samples.
Injection Formulations
Injection Formulation 1: DMSO : Tween 80： Saline = 10 : 5 : 85 (i.e. 100 μL DMSO stock solution → 50 μL Tween 80 → 850 μL Saline)(e.g. IP/IV/IM/SC) *Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH ₂ O to obtain a clear solution. Injection Formulation 2: DMSO : PEG300 ：Tween 80 : Saline = 10 : 40 : 5 : 45 (i.e. 100 μL DMSO → 400 μLPEG300 → 50 μL Tween 80 → 450 μL Saline) Injection Formulation 3: DMSO : Corn oil = 10 : 90 (i.e. 100 μL DMSO → 900 μL Corn oil) Example: Take the Injection Formulation 3 (DMSO : Corn oil = 10 : 90) as an example, if 1 mL of 2.5 mg/mL working solution is to be prepared, you can take 100 μL 25 mg/mL DMSO stock solution and add to 900 μL corn oil, mix well to obtain a clear or suspension solution (2.5 mg/mL, ready for use in animals). View More
Injection Formulation 4: DMSO : 20% SBE-β-CD in saline = 10 : 90 [i.e. 100 μL DMSO → 900 μL (20% SBE-β-CD in saline)] Oral Formulations
Oral Formulation 1: Suspend in 0.5% CMC Na (carboxymethylcellulose sodium) Oral Formulation 2: Suspend in 0.5% Carboxymethyl cellulose Example: Take the Oral Formulation 1 (Suspend in 0.5% CMC Na) as an example, if 100 mL of 2.5 mg/mL working solution is to be prepared, you can first prepare 0.5% CMC Na solution by measuring 0.5 g CMC Na and dissolve it in 100 mL ddH2O to obtain a clear solution; then add 250 mg of the product to 100 mL 0.5% CMC Na solution, to make the suspension solution (2.5 mg/mL, ready for use in animals). View More
Oral Formulation 3: Dissolved in PEG400 (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 5.2851 mL | 26.4257 mL | 52.8513 mL | |
| 5 mM | 1.0570 mL | 5.2851 mL | 10.5703 mL | |
| 10 mM | 0.5285 mL | 2.6426 mL | 5.2851 mL |
*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.
Calculation results
Working concentration： mg/mL；
Method for preparing DMSO stock solution： mg drug pre-dissolved in μL DMSO (stock solution concentration mg/mL). Please contact us first if the concentration exceeds the DMSO solubility of the batch of drug.
Method for preparing in vivo formulation:：Take μL DMSO stock solution, next add μL PEG300, mix and clarify, next addμL Tween 80, mix and clarify, next add μL ddH2O，mix and clarify.
(1) Please be sure that the solution is clear before the addition of next solvent. Dissolution methods like vortex, ultrasound or warming and heat may be used to aid dissolving.
(2) Be sure to add the solvent(s) in order.
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