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CAS No. : | 13126-07-3 | MDL No. : | MFCD00026045 |
Formula : | C22H26N2O5S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | VXEXZNQIPZLQBX-OALUTQOASA-N |
M.W : | 430.52 g/mol | Pubchem ID : | 3008149 |
Synonyms : |
1. Z-Phe-Met-OH |
Num. heavy atoms : | 30 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.32 |
Num. rotatable bonds : | 14 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 3.0 |
Molar Refractivity : | 116.0 |
TPSA : | 130.03 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -7.11 cm/s |
Log Po/w (iLOGP) : | 2.46 |
Log Po/w (XLOGP3) : | 2.56 |
Log Po/w (WLOGP) : | 2.69 |
Log Po/w (MLOGP) : | 2.33 |
Log Po/w (SILICOS-IT) : | 3.13 |
Consensus Log Po/w : | 2.63 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 1.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -3.49 |
Solubility : | 0.138 mg/ml ; 0.000321 mol/l |
Class : | Soluble |
Log S (Ali) : | -4.94 |
Solubility : | 0.00496 mg/ml ; 0.0000115 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -6.14 |
Solubility : | 0.000313 mg/ml ; 0.000000728 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 4.0 |
Signal Word: | Warning | Class: | |
Precautionary Statements: | P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313 | UN#: | |
Hazard Statements: | H315-H319 | Packing Group: | |
GHS Pictogram: |
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* 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 |
---|---|---|
65% | Stage #1: N-Cbz-L-Phe With chloroformic acid ethyl ester; triethylamine In tetrahydrofuran at 0℃; for 0.5h; Green chemistry; Stage #2: L-methionine With water In tetrahydrofuran at 0℃; for 0.5h; Green chemistry; | General procedure: To a colorless solution of 150 mg (0.50 mmol) of 5a in 10 mL of THF were added at 0 °C 67 μL (0.70 mmol, 1.4 equiv) of ethyl chloroformateand 209 μL (1.5 mmol, 3.0 equiv) of triethylamine. After stirring at 0 °C for 30 min, a solution of 88 mg (0.75 mmol,1.5 equiv) of 2c in 10 mL of H2O was added at 0 °C to the colorless suspension. The mixture was stirred at 0 °C for 30 min, and concentratedin vacuo. To the residue was added a 1.0 M aqueous HCl solution to adjust to pH 2. The resulted suspension was extracted with 50 mL of EtOAc, washed with 10 mL of brine, anddried over MgSO4. The crude product was chromatographed on silicagel with a 1:1 mixture of hexane and EtOAc containing 1% AcOH to afford 149 mg (75% yield) of Cbz-L-Phe-L-Val-OH 6ac. |