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CAS No. : | 1963-21-9 | MDL No. : | MFCD00066046 |
Formula : | C7H14N2O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | STKYPAFSDFAEPH-LURJTMIESA-N |
M.W : | 174.20 | Pubchem ID : | 2724807 |
Synonyms : |
H-Gly-Val-OH
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.71 |
Num. rotatable bonds : | 5 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 3.0 |
Molar Refractivity : | 43.24 |
TPSA : | 92.42 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -9.27 cm/s |
Log Po/w (iLOGP) : | 0.67 |
Log Po/w (XLOGP3) : | -2.69 |
Log Po/w (WLOGP) : | -0.83 |
Log Po/w (MLOGP) : | -0.64 |
Log Po/w (SILICOS-IT) : | -0.79 |
Consensus Log Po/w : | -0.86 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | 1.1 |
Solubility : | 2220.0 mg/ml ; 12.7 mol/l |
Class : | Highly soluble |
Log S (Ali) : | 1.3 |
Solubility : | 3470.0 mg/ml ; 19.9 mol/l |
Class : | Highly soluble |
Log S (SILICOS-IT) : | -0.17 |
Solubility : | 118.0 mg/ml ; 0.679 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.81 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338-P310 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-H335 | Packing Group: | N/A |
GHS Pictogram: |
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
95% | With guanidine hydrochloride In ethanol at 35 - 40℃; for 0.6 h; | General procedure: Amino acid or peptide (1 mmol) was added with stirring to a solution of guanidine hydrochloride (15 molpercent) and di-tert-butyl dicarbonate (2.5-3 mmol) in EtOH (1 mL), at 35-40°C. The reaction mixture was continued to stir until a clear solution was obtained. EtOH was evaporated under vacuum and the residue was successively washed with water (2 mL) and hexane or petroleum ether (2 mL) to afford almost pure N-Boc amino acids or N-Boc peptides. If necessary, the crude products could be recrystallized for further purification. |