Purity | Size | Price | VIP Price | USA Stock *0-1 Day | Global Stock *5-7 Days | Quantity | |||||
{[ item.p_purity ]} | {[ item.pr_size ]} |
{[ getRatePrice(item.pr_usd, 1,1) ]} {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} |
{[ getRatePrice(item.pr_usd, 1,1) ]} | Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} {[ getRatePrice(item.pr_usd,1,item.mem_rate) ]} | {[ item.pr_usastock ]} | Inquiry - | {[ item.pr_chinastock ]} | Inquiry - |
* Storage: {[proInfo.prStorage]}
CAS No. : | 4668-42-2 | MDL No. : | MFCD00083277 |
Formula : | C13H15NO6 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | MFFFBNAPQRDRQW-JTQLQIEISA-N |
M.W : | 281.26 | Pubchem ID : | 7021783 |
Synonyms : |
Z-Asp-OMe
|
Num. heavy atoms : | 20 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.31 |
Num. rotatable bonds : | 9 |
Num. H-bond acceptors : | 6.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 67.78 |
TPSA : | 101.93 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) : | -7.38 cm/s |
Log Po/w (iLOGP) : | 1.42 |
Log Po/w (XLOGP3) : | 0.89 |
Log Po/w (WLOGP) : | 0.78 |
Log Po/w (MLOGP) : | 0.82 |
Log Po/w (SILICOS-IT) : | 0.7 |
Consensus Log Po/w : | 0.92 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -1.77 |
Solubility : | 4.75 mg/ml ; 0.0169 mol/l |
Class : | Very soluble |
Log S (Ali) : | -2.62 |
Solubility : | 0.682 mg/ml ; 0.00243 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.44 |
Solubility : | 1.01 mg/ml ; 0.0036 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 3.05 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H319 | 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 |
---|---|---|
54% | Stage #1: at 20℃; for 5 h; Stage #2: With N-cyclohexyl-cyclohexanamine In di-isopropyl ether Stage #3: With hydrogenchloride In water; ethyl acetate |
49.0 g (196 mmol) of (S)-benzyl(2,5-dioxotetrahydrofuran-3-yl)carbamate obtained in Step 1-1(2) was dissolved in 100 mL of ethyl acetate, and then 150 mL of methanol was added thereto, followed by stirring at room temperature for 5 hours. The mixture was dried under vacuum and dissolved in 200 mL of diisopropylether, and 34 mL of dicyclohexylamine was slowly added dropwise under stirring. The produced salt of (S)-3-((benzyloxycarbonyl)amino)-4-methoxy-4-oxobutanoic acid dicyclohexylamine was filtered, and suspended in 200 mL of distilled water. 200 mL of ethyl acetate was added thereto, and was adjusted to pH 2 with 6 N hydrochloric acid. After phase-separation, the organic layer was washed several times with distilled water, and dried over magnesium sulfate, followed by concentration under reduced pressure. 200 mL of diethyl ether and 20 mL of petroleum ether were added to the residual concentrate for crystallization. The produced crystals were filtered to give 32.3 g of the title compound (yield: 54percent). 1H NMR(300MHz, CDCl3)δ7.37(m, 5H), 5.76(d, 1H), 5.13(s, 1H), 4.65(m, 1H), 3.76(s, 2H), 3.00(dd, 2H) |
[ 3160-47-2 ]
(2S)-4-Methoxy-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
Similarity: 0.98
[ 35677-89-5 ]
(S)-Benzyl (2-oxotetrahydrofuran-3-yl)carbamate
Similarity: 0.96