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[ CAS No. 193887-44-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 193887-44-4
Chemical Structure| 193887-44-4
Structure of 193887-44-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 193887-44-4 ]

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Product Details of [ 193887-44-4 ]

CAS No. :193887-44-4 MDL No. :MFCD01863059
Formula : C22H25NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :YLVSABQQLLRFIJ-HNNXBMFYSA-N
M.W : 367.44 Pubchem ID :2761527
Synonyms :
Fmoc-β-HoLeu-OH
Chemical Name :Fmoc-L-β-HoLeu-OH

Calculated chemistry of [ 193887-44-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 27
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.36
Num. rotatable bonds : 9
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 104.4
TPSA : 75.63 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.48 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.6
Log Po/w (XLOGP3) : 4.31
Log Po/w (WLOGP) : 4.41
Log Po/w (MLOGP) : 3.22
Log Po/w (SILICOS-IT) : 3.96
Consensus Log Po/w : 3.7

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -4.57
Solubility : 0.00993 mg/ml ; 0.000027 mol/l
Class : Moderately soluble
Log S (Ali) : -5.61
Solubility : 0.000898 mg/ml ; 0.00000244 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.1
Solubility : 0.000289 mg/ml ; 0.000000787 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 3.99

Safety of [ 193887-44-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 193887-44-4 ]

* 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.

  • Downstream synthetic route of [ 193887-44-4 ]

[ 193887-44-4 ] Synthesis Path-Downstream   1~15

  • 1
  • [ 193954-26-6 ]
  • [ 193887-44-4 ]
  • [ 346610-79-5 ]
  • [ 359586-64-4 ]
  • C67H115N17O12 [ No CAS ]
  • 2
  • [ 193954-26-6 ]
  • [ 193887-44-4 ]
  • [ 346610-79-5 ]
  • [ 359586-64-4 ]
  • C64H109N19O12 [ No CAS ]
  • 3
  • [ 172695-33-9 ]
  • [ 193954-26-6 ]
  • [ 193887-44-4 ]
  • [ 193954-28-8 ]
  • [ 209252-17-5 ]
  • [ 193954-27-7 ]
  • [ 203854-47-1 ]
  • Boc-β3-HCys(Trt)-OH [ No CAS ]
  • CF3CO2H*H2N-β(3)hCys-β(3)hAla-β(3)hLeu-β(3)hLys-β(3)hLeu-β(3)hPhe-β(3)hAsp-β(3)hVal-β(3)hPhe-β(3)hLys-β(3)hAla-β(3)hIle-β(3)hAsp-OH [ No CAS ]
  • 4
  • [ 1135148-98-9 ]
  • [ 108-24-7 ]
  • [ 172695-33-9 ]
  • [ 193954-26-6 ]
  • [ 193887-44-4 ]
  • [ 1188890-05-2 ]
  • 5
  • [ 1135148-98-9 ]
  • [ 108-24-7 ]
  • [ 172695-33-9 ]
  • [ 193954-26-6 ]
  • [ 193887-44-4 ]
  • [ 1188890-10-9 ]
  • 6
  • [ 1135148-98-9 ]
  • [ 172695-33-9 ]
  • [ 193954-26-6 ]
  • (R)-3-(9H-Fluoren-9-ylmethoxycarbonylamino)-4-methyl-hexanoic acid [ No CAS ]
  • [ 193887-44-4 ]
  • C36H64N6O9 [ No CAS ]
  • 7
  • [ 1135148-98-9 ]
  • [ 172695-33-9 ]
  • [ 193954-26-6 ]
  • (R)-3-(9H-Fluoren-9-ylmethoxycarbonylamino)-4-methyl-hexanoic acid [ No CAS ]
  • [ 193887-44-4 ]
  • C38H68N6O9 [ No CAS ]
  • 8
  • [ 1135148-98-9 ]
  • [ 172695-33-9 ]
  • [ 193954-26-6 ]
  • [ 193887-44-4 ]
  • (S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(4-hydroxyphenyl)butyric acid [ No CAS ]
  • [ 1188890-03-0 ]
  • 9
  • [ 1135148-98-9 ]
  • [ 172695-33-9 ]
  • [ 193954-26-6 ]
  • [ 193887-44-4 ]
  • (S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(4-hydroxyphenyl)butyric acid [ No CAS ]
  • [ 1188890-08-5 ]
  • 10
  • [ 71989-31-6 ]
  • [ 86123-10-6 ]
  • [ 109425-55-0 ]
  • [ 193887-44-4 ]
  • [ 203854-59-5 ]
  • C74H118N12O15 [ No CAS ]
YieldReaction ConditionsOperation in experiment
General procedure: Loading of the HMPB-MBHA-resin: The HMPB-MBHA-resin (theoretical loading=1.2 mmol/g, 2 mmol, 1.67 g) was suspended in 1,2-dichloroethane (10 mL) and concentrated thrice. Then a solution of the first amino acid (5 equiv, 10 mmol), DIC (5 equiv, 10 mmol, 1.54 mL), and DMAP (0.01 equiv, 20 mumol, 3 mg) in dry DCM/DMF (50 mL, 10:1 v/v) was added. The mixture was shaken for 3 h and then drained, washed subsequently with DCM, NMP, DCM, and Et2O. The resin was dried before determination of the loading. The loading procedure was repeated when the loading of the resin was found to be too low.Stepwise elongation: Fmoc-DPhe-HMPB-MBHA-resin (loading of the resin was 0.50 mmol/g, 100 mumol, 200 mg) was submitted to nine cycles of Fmoc solid-phase synthesis with the appropriate commercial amino acid building blocks, or Fmoc-beta2hVal-OH. The side chain of ornithine is protected with a Boc-group. Fmoc removal was effected by treatment with 20% piperidine in NMP for 2×10 min. The resin was subsequently washed with NMP, DCM, MeOH, and finally NMP. Fmoc-AA-OH (2.5 equiv, 250 mumol), HCTU (2.5 equiv, 250 mumol, 103 mg) in NMP was pre-activated for 1 min after the addition of DiPEA (3 equiv, 300 mumol, 53 muL) and then added to the resin. The suspension was shaken for 1.5 h. The resin was washed with NMP, DCM, MeOH, and NMP.Cleavage from the resin: After the final Fmoc deprotection the resin was washed with NMP and DCM and treated with 5 mL 1% TFA in DCM (6×10 min). The filtrates were collected, diluted with toluene (15 mL), and concentrated under reduced pressure. The residue was coevaporated with toluene (2×50 mL).Cyclization: In DMF (80 mL) were dissolved PyBOP (5 equiv, 500 mumol, 260 mg), HOBt (5 equiv, 500 mumol, 77 mg), and DiPEA (15 equiv, 1.5 mmol, 262 muL). The linear decapeptide was dissolved in DMF (5 mL) and added dropwise over 1 h to the reaction mixture. After addition the mixture was stirred for 16 h. The reaction mixture was concentrated in vacuo and the crude mixture was subjected to LH-20 size exclusion chromatography.Boc deprotection: The peptide was dissolved in DCM (2 mL) and TFA (2 mL) was added. The mixture was stirred for 2 h, concentrated, and coevaporated with toluene (2×10 mL). The obtained crude product was applied to preparative HPLC purification. Using gradients of aqueous TFA and acetonitrile the cyclic peptides 1-13 were obtained in the yield range 20-45%.
  • 11
  • [ 71989-31-6 ]
  • [ 86123-10-6 ]
  • [ 109425-55-0 ]
  • [ 193887-44-4 ]
  • [ 203854-59-5 ]
  • (2R)-2-([(9H-fluoren-9-ylmethoxy)carbonyl]amino}methyl)-3-methylbutanoic acid [ No CAS ]
  • C74H116N12O14 [ No CAS ]
YieldReaction ConditionsOperation in experiment
General procedure: Loading of the HMPB-MBHA-resin: The HMPB-MBHA-resin (theoretical loading=1.2 mmol/g, 2 mmol, 1.67 g) was suspended in 1,2-dichloroethane (10 mL) and concentrated thrice. Then a solution of the first amino acid (5 equiv, 10 mmol), DIC (5 equiv, 10 mmol, 1.54 mL), and DMAP (0.01 equiv, 20 mumol, 3 mg) in dry DCM/DMF (50 mL, 10:1 v/v) was added. The mixture was shaken for 3 h and then drained, washed subsequently with DCM, NMP, DCM, and Et2O. The resin was dried before determination of the loading. The loading procedure was repeated when the loading of the resin was found to be too low.Stepwise elongation: Fmoc-DPhe-HMPB-MBHA-resin (loading of the resin was 0.50 mmol/g, 100 mumol, 200 mg) was submitted to nine cycles of Fmoc solid-phase synthesis with the appropriate commercial amino acid building blocks, or Fmoc-beta2hVal-OH. The side chain of ornithine is protected with a Boc-group. Fmoc removal was effected by treatment with 20% piperidine in NMP for 2×10 min. The resin was subsequently washed with NMP, DCM, MeOH, and finally NMP. Fmoc-AA-OH (2.5 equiv, 250 mumol), HCTU (2.5 equiv, 250 mumol, 103 mg) in NMP was pre-activated for 1 min after the addition of DiPEA (3 equiv, 300 mumol, 53 muL) and then added to the resin. The suspension was shaken for 1.5 h. The resin was washed with NMP, DCM, MeOH, and NMP.Cleavage from the resin: After the final Fmoc deprotection the resin was washed with NMP and DCM and treated with 5 mL 1% TFA in DCM (6×10 min). The filtrates were collected, diluted with toluene (15 mL), and concentrated under reduced pressure. The residue was coevaporated with toluene (2×50 mL).Cyclization: In DMF (80 mL) were dissolved PyBOP (5 equiv, 500 mumol, 260 mg), HOBt (5 equiv, 500 mumol, 77 mg), and DiPEA (15 equiv, 1.5 mmol, 262 muL). The linear decapeptide was dissolved in DMF (5 mL) and added dropwise over 1 h to the reaction mixture. After addition the mixture was stirred for 16 h. The reaction mixture was concentrated in vacuo and the crude mixture was subjected to LH-20 size exclusion chromatography.Boc deprotection: The peptide was dissolved in DCM (2 mL) and TFA (2 mL) was added. The mixture was stirred for 2 h, concentrated, and coevaporated with toluene (2×10 mL). The obtained crude product was applied to preparative HPLC purification. Using gradients of aqueous TFA and acetonitrile the cyclic peptides 1-13 were obtained in the yield range 20-45%.
  • 12
  • [ 77128-73-5 ]
  • [ 91000-69-0 ]
  • [ 193887-44-4 ]
  • RR-beta-homoleucine-N-methylphenylalanine-NH2 [ No CAS ]
  • 13
  • [ 77128-73-5 ]
  • [ 91000-69-0 ]
  • [ 193887-44-4 ]
  • RR-beta-homoleucine-N-methylphenylalanine [ No CAS ]
  • 14
  • [ 338408-13-2 ]
  • [ 77128-73-5 ]
  • [ 91000-69-0 ]
  • [ 193887-44-4 ]
  • 1-(3,5-dichlorophenyl)-5-methyl-1H-1,2,4-triazole-3-carboxamide-R-beta-homoleucine-N-methylphenylalanine-NH2 [ No CAS ]
  • 15
  • [ 338408-13-2 ]
  • [ 77128-73-5 ]
  • [ 193887-44-4 ]
  • (S)-2-(((9H-fluoren-9-yl)methoxy)carbonylamino)-5-ureidopentanoic acid [ No CAS ]
  • 1-(3,5-dichlorophenyl)-5-methyl-1H-1,2,4-triazole-3-carboxamide-citrulline-beta-homoleucine-N-methylphenylalanine-NH2 [ No CAS ]
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