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[ CAS No. 149597-91-1 ] {[proInfo.proName]}

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Chemical Structure| 149597-91-1
Chemical Structure| 149597-91-1
Structure of 149597-91-1 * Storage: {[proInfo.prStorage]}

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Product Details of [ 149597-91-1 ]

CAS No. :149597-91-1 MDL No. :MFCD01631990
Formula : C15H15NO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :PECGVEGMRUZOML-CQSZACIVSA-N
M.W : 241.29 Pubchem ID :1520861
Synonyms :
Chemical Name :(R)-2-Amino-3,3-diphenylpropanoic acid

Calculated chemistry of [ 149597-91-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.13
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 69.99
TPSA : 63.32 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.74 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.9
Log Po/w (XLOGP3) : 0.04
Log Po/w (WLOGP) : 2.23
Log Po/w (MLOGP) : 0.31
Log Po/w (SILICOS-IT) : 2.3
Consensus Log Po/w : 1.35

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.59
Solubility : 6.19 mg/ml ; 0.0257 mol/l
Class : Very soluble
Log S (Ali) : -0.92
Solubility : 28.8 mg/ml ; 0.12 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -4.03
Solubility : 0.0224 mg/ml ; 0.0000929 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.31

Safety of [ 149597-91-1 ]

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

Application In Synthesis of [ 149597-91-1 ]

* 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 [ 149597-91-1 ]

[ 149597-91-1 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 90-99-3 ]
  • (R)-<PhCH2-<cyclo(N-CH2CH2CH2CH)>-CONH-o-C6H4-CH=N-CH2CO2H>Ni(II) [ No CAS ]
  • [ 149597-91-1 ]
  • 2
  • [ 108-31-6 ]
  • [ 149597-91-1 ]
  • [ 676362-49-5 ]
  • 3
  • [ 149597-91-1 ]
  • [ 79-22-1 ]
  • [ 161869-02-9 ]
  • 4
  • [ 5292-43-3 ]
  • [ 149597-91-1 ]
  • [ 1006593-71-0 ]
YieldReaction ConditionsOperation in experiment
Example 1 (Scheme I):; N-(2-oxo-2-propoxyethyl)-beta-phenyl-D-phenylalanyl-N-r(1-amino-6-isoquinolinyl)methyll- L-prolinamide (1A); A: N-[2-(1 , 1 -Dimethylethoxy)-2-oxoethyll-3-phenyl-D-phenylalanine (a); To a stirred mixture of <strong>[149597-91-1]D-<strong>[149597-91-1]diphenylalanine</strong></strong>, H-D-Dpa-OH, (20.0 g, 82.9 mmol) and potassium carbonate (17.2 g, 125 mmol) in dioxane/water (1 :1 (v/v), 100ml) was added terf-butyl bromoacetate (12.2 ml, 83.0 mmol). After stirring overnight water (100ml) was added and the pH adjusted to 5.5 with 0.5M citric acid solution. The resultant precipitate was filtered off, washed with water then diethyl ether and dried under vacuum to give10.4 g of the title compound ^1
  • 5
  • [ 149597-91-1 ]
  • ((R)-1-{(S)-5-[(4-Amino-benzenesulfonyl)-isobutyl-amino]-6-hydroxy-hexylcarbamoyl}-2,2-diphenyl-ethyl)-carbamic acid methyl ester [ No CAS ]
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