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[ CAS No. 35899-43-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 35899-43-5
Chemical Structure| 35899-43-5
Structure of 35899-43-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 35899-43-5 ]

CAS No. :35899-43-5 MDL No. :MFCD00065967
Formula : C18H23N3O6S Boiling Point : -
Linear Structure Formula :C6H9N3O2C5H8O2C7H6O2S InChI Key :DCLJSEPKYJSEHW-HNNXBMFYSA-N
M.W : 409.46 Pubchem ID :6455010
Synonyms :
Chemical Name :(S)-2-((tert-Butoxycarbonyl)amino)-3-(1-tosyl-1H-imidazol-4-yl)propanoic acid

Calculated chemistry of [ 35899-43-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 28
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.39
Num. rotatable bonds : 9
Num. H-bond acceptors : 7.0
Num. H-bond donors : 2.0
Molar Refractivity : 101.16
TPSA : 135.97 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.21 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.24
Log Po/w (XLOGP3) : 2.23
Log Po/w (WLOGP) : 3.03
Log Po/w (MLOGP) : 1.19
Log Po/w (SILICOS-IT) : 0.7
Consensus Log Po/w : 1.88

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 1.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.48
Solubility : 0.136 mg/ml ; 0.000331 mol/l
Class : Soluble
Log S (Ali) : -4.72
Solubility : 0.00779 mg/ml ; 0.000019 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.93
Solubility : 0.0479 mg/ml ; 0.000117 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.95

Safety of [ 35899-43-5 ]

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 [ 35899-43-5 ]

* 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 [ 35899-43-5 ]

[ 35899-43-5 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 29390-67-8 ]
  • [ 35899-43-5 ]
  • C60H92N4O39S [ No CAS ]
  • 2
  • [ 2886-33-1 ]
  • [ 35899-43-5 ]
  • N-Boc-Nim-tosylhistidylaspartic acid dibenzyl ester [ No CAS ]
  • 3
  • [ 13734-34-4 ]
  • [ 13836-37-8 ]
  • [ 47355-10-2 ]
  • [ 35899-43-5 ]
  • N-acetylimidazole [ No CAS ]
  • [ 110392-38-6 ]
  • 4
  • [ 4530-20-5 ]
  • [ 15761-39-4 ]
  • [ 13139-15-6 ]
  • C14H14NPol [ No CAS ]
  • [ 13836-37-8 ]
  • [ 23680-31-1 ]
  • [ 47689-67-8 ]
  • [ 47355-10-2 ]
  • [ 53100-44-0 ]
  • [ 35899-43-5 ]
  • [ 33515-09-2 ]
YieldReaction ConditionsOperation in experiment
General procedure: The peptides were synthesized manually accordingly to the standard Boc protocol [1] and [3]. In the Boc chemistry, after coupling the C-terminal amino acid to the resin, the successive alpha-amino group deprotection and neutralization steps were performed in 30% TFA/DCM (30 min) and 10% TEA/DCM (10 min). The amino acids were coupled with 3-fold excess, using DIC/HOBt in DMF and, if necessary, Boc-amino acid/(N-[(1H-benzotriazol-1-yl)-(dimethylaminomethylene)]-N-methylmethanaminium hexafluorophosphate N-oxide (HBTU)/HOBt (1:1:1), in the presence of excess of diisopropylethylamine (DIEA, 5 equiv.) using 20% DMSO/NMP as the solvent system. After a 3-h coupling period, the qualitative ninhydrin test was performed to estimate the completeness of the reaction. To check the purity of the synthesized peptide sequence attached to the resin, cleavage reactions with small aliquots of resin were carried out in anhydrous HF, at 0 C for 2 h.
  • 5
  • [ 13734-41-3 ]
  • [ 13139-16-7 ]
  • [ 15761-38-3 ]
  • [ 27144-18-9 ]
  • [ 13734-34-4 ]
  • [ 15260-10-3 ]
  • [ 13574-13-5 ]
  • [ 13836-37-8 ]
  • [ 65420-40-8 ]
  • [ 55260-24-7 ]
  • [ 35899-43-5 ]
  • H-LQIFVKTLTGKTITLEVEPSDTIENVK-SCH2CH2CONH2 [ No CAS ]
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[ 35899-43-5 ]

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