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[ CAS No. 940301-35-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 940301-35-9
Chemical Structure| 940301-35-9
Structure of 940301-35-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 940301-35-9 ]

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Product Details of [ 940301-35-9 ]

CAS No. :940301-35-9 MDL No. :MFCD02682585
Formula : C21H23NO5 Boiling Point : -
Linear Structure Formula :- InChI Key :LYRGLIQVUMAZJU-RBUKOAKNSA-N
M.W : 369.41 Pubchem ID :86280367
Synonyms :
Chemical Name :(2S,3R)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-3-hydroxy-4-methylpentanoic acid

Calculated chemistry of [ 940301-35-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 27
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.33
Num. rotatable bonds : 8
Num. H-bond acceptors : 5.0
Num. H-bond donors : 3.0
Molar Refractivity : 100.75
TPSA : 95.86 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.14 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.11
Log Po/w (XLOGP3) : 3.4
Log Po/w (WLOGP) : 3.0
Log Po/w (MLOGP) : 2.19
Log Po/w (SILICOS-IT) : 2.78
Consensus Log Po/w : 2.7

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.07
Solubility : 0.0312 mg/ml ; 0.0000845 mol/l
Class : Moderately soluble
Log S (Ali) : -5.09
Solubility : 0.00299 mg/ml ; 0.00000808 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.77
Solubility : 0.00632 mg/ml ; 0.0000171 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.13

Safety of [ 940301-35-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 940301-35-9 ]

* 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.

  • Upstream synthesis route of [ 940301-35-9 ]
  • Downstream synthetic route of [ 940301-35-9 ]

[ 940301-35-9 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 5817-22-1 ]
  • [ 102774-86-7 ]
  • [ 940301-35-9 ]
Reference： [1] Organic Letters, 2015, vol. 17, # 3, p. 492 - 495
  • 2
  • [ 5817-22-1 ]
  • [ 82911-69-1 ]
  • [ 940301-35-9 ]
Reference： [1] Journal of the American Chemical Society, 2007, vol. 129, # 18, p. 6017 - 6021
  • 3
  • [ 5817-22-1 ]
  • [ 28920-43-6 ]
  • [ 940301-35-9 ]
Reference： [1] ChemMedChem, 2018, vol. 13, # 16, p. 1634 - 1643
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