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[ CAS No. 198544-94-4 ] {[proInfo.proName]}

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Chemical Structure| 198544-94-4
Chemical Structure| 198544-94-4
Structure of 198544-94-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 198544-94-4 ]

CAS No. :198544-94-4 MDL No. :MFCD26793593
Formula : C41H40N2O4 Boiling Point : -
Linear Structure Formula :- InChI Key :YPTNAIDIXCOZAJ-KXQOOQHDSA-N
M.W : 624.77 Pubchem ID :51340501
Synonyms :
Chemical Name :(R)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-6-((diphenyl(p-tolyl)methyl)amino)hexanoic acid

Calculated chemistry of [ 198544-94-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 47
Num. arom. heavy atoms : 30
Fraction Csp3 : 0.22
Num. rotatable bonds : 15
Num. H-bond acceptors : 5.0
Num. H-bond donors : 3.0
Molar Refractivity : 185.51
TPSA : 87.66 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.79 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.88
Log Po/w (XLOGP3) : 6.09
Log Po/w (WLOGP) : 7.93
Log Po/w (MLOGP) : 5.37
Log Po/w (SILICOS-IT) : 8.05
Consensus Log Po/w : 6.47

Druglikeness

Lipinski : 2.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 2.0
Bioavailability Score : 0.17

Water Solubility

Log S (ESOL) : -7.03
Solubility : 0.000058 mg/ml ; 0.0000000928 mol/l
Class : Poorly soluble
Log S (Ali) : -7.71
Solubility : 0.0000121 mg/ml ; 0.0000000194 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -13.85
Solubility : 0.0 mg/ml ; 0.0 mol/l
Class : Insoluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 5.42

Safety of [ 198544-94-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 198544-94-4 ]

* 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 [ 198544-94-4 ]

[ 198544-94-4 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 198544-94-4 ]
  • C19H16NO5Pol [ No CAS ]
  • [ 35661-39-3 ]
  • [ 40138-16-7 ]
  • [ 92122-45-7 ]
  • [ 71989-14-5 ]
  • [ 104091-08-9 ]
  • H-Asp-Glu-Ala-Ala-Lys(PBA)-Ala-Ala-Lys-Asp-OH [ No CAS ]
YieldReaction ConditionsOperation in experiment
49% General procedure: Peptides were synthesized using standard, Fmoc-based, solid-phase protocols on a Liberty Microwave Peptide Synthesizer (CEM Corporation). The peptides Fmoc-Phe-Phe-Wang resin, Fmoc-Phe-Phe-RinkAmide AM resin, and Fmoc-Asp(OtBu)-Glu(OtBu)-(Ala)2-Lys(Mtt)-(Ala)2-Lys(Boc)-Asp(OtBu)-Wangresin were assembled from C-terminus to N-terminus on 0.1 mmol or 0.25 mmol scales using Fmoc-Phe-Wang resin, RinkAmide AM resin, and Fmoc-Asp(OtBu)- , respectively. Fmoc deprotection was accomplished using a 0.1 M solution of HOBt in 20:80 (vol:vol) piperidine:DMF. The resin was treated with two cycles of deprotect solution at 75 C for 180 s. Fmoc-protected amino acids were coupled to the deprotected amine ofthe resin-bound peptide using 5 eq. amino acid, 4.5 eq. HBTU, and 10 eq. DIEA relative to the resin loading. Each coupling reaction was conducted at 75 C for 180 s. The amino acids, HBTU, and DIEA were utilized as 0.2 M solutions in DMF, a 0.5 M solution in HBTU, and a 2 M solution in NMP, respectively.
  • 2
  • [ 198544-94-4 ]
  • [ 112883-30-4 ]
  • [ 77128-73-5 ]
  • Fmoc-Asp(Pip)-OH [ No CAS ]
  • C84H88N7O10Pol [ No CAS ]
  • 3
  • [ 198544-94-4 ]
  • [ 112883-30-4 ]
  • [ 77128-73-5 ]
  • Fmoc-Asp(Pip)-OH [ No CAS ]
  • C40H53N7O8 [ No CAS ]
  • 4
  • [ 198544-94-4 ]
  • [ 29022-11-5 ]
  • [ 112883-30-4 ]
  • [ 77128-73-5 ]
  • Fmoc-Asp(Pip)-OH [ No CAS ]
  • C42H56N8O9 [ No CAS ]
  • 5
  • [ 198544-94-4 ]
  • [ 29022-11-5 ]
  • [ 112883-30-4 ]
  • [ 77128-73-5 ]
  • Fmoc-Asp(Pip)-OH [ No CAS ]
  • C44H59N9O10 [ No CAS ]
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