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[ CAS No. 159611-02-6 ] {[proInfo.proName]}

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Chemical Structure| 159611-02-6
Chemical Structure| 159611-02-6
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Product Details of [ 159611-02-6 ]

CAS No. :159611-02-6 MDL No. :MFCD01311747
Formula : C22H19NO5 Boiling Point : -
Linear Structure Formula :- InChI Key :AJXDCHXGNUFBRC-FQEVSTJZSA-N
M.W : 377.39 Pubchem ID :2734451
Synonyms :
Chemical Name :(S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-3-(furan-2-yl)propanoic acid

Calculated chemistry of [ 159611-02-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 28
Num. arom. heavy atoms : 17
Fraction Csp3 : 0.18
Num. rotatable bonds : 8
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 101.92
TPSA : 88.77 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.4
Log Po/w (XLOGP3) : 3.74
Log Po/w (WLOGP) : 3.81
Log Po/w (MLOGP) : 2.22
Log Po/w (SILICOS-IT) : 3.41
Consensus Log Po/w : 3.12

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.46
Solubility : 0.0132 mg/ml ; 0.0000349 mol/l
Class : Moderately soluble
Log S (Ali) : -5.3
Solubility : 0.00191 mg/ml ; 0.00000505 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.6
Solubility : 0.0000948 mg/ml ; 0.000000251 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 4.1

Safety of [ 159611-02-6 ]

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 [ 159611-02-6 ]

* 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 [ 159611-02-6 ]
  • Downstream synthetic route of [ 159611-02-6 ]

[ 159611-02-6 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 146725-85-1 ]
  • [ 28920-43-6 ]
  • [ 159611-02-6 ]
YieldReaction ConditionsOperation in experiment
53% With LiOH; sodium hydrogencarbonate In 1,4-dioxane c
(S)-2-(9-Fluorenylmethyloxycarbonylamino)-3-(2-furyl)-propionic acid
Methyl (S)-2-amino-3-(2-furyl)propionate (1 g, 6.5 mmol) was mixed with 2M LiOH (3.27 ml, 6.5 mmol) and dioxane (3.27 ml) at 0° C. and stirred overnight under N2.
The next day a TLC control (CHCl3 /MeOH/NH3 aq 1/1/0.1) of the reaction mixture showed no ester present. 1M NaHCO3 (9.75 ml, 9.75 mmol) and 9-fluorenylmethyloxycarbonyl chloride (2.5 g, 9.75 mmol) dissolved in dioxane (10 ml) were added to the above solution and the stirring continued for a further 1 hour.
Dioxane was removed under reduced pressure and the aqueous solution acidified with a 10percent KHSO4 solution to pH 2.
The solution was extracted with CHCl3 (3*20 ml), dried (MgSO4), evaporated and purified by flash chromatography (Hexane/ethyl acetate/acetic acid 10/10/1).
Yield: 1.3 g (53percent), white crystals.
1 H NMR (CDCl3): δ2.95 (dd, 1H, J 9.9, J 15.2 Hz), 3.08 (dd, 1H, J 4.4, J 15.2 Hz), 3.6 (br.s, 1H), 4.16-4.26 (m, 4H), 6.12 (d, 1H, J 2.9 Hz), 6.33 (t, 1H, J 2.3 Hz), 7.29 (t, 2H, J 7.32 Hz), 7.39 (t, 2H, J 7.48 Hz), 7.49 (br.s, 1H), 7.64 (dd, 2H, J 7.17, J 2.14 Hz), 7.85 (d, 2H, J 7.48 Hz).
13 C NMR (CDCl3): δ29.8, 46.98, 66.04, 107.45, 110.85, 120.48, 125.57, 125.63, 127.50, 128.07, 141.06, 142.21, 144.09, 151.84, 156.26, 160.35.
Reference： [1] Patent: US5629293, 1997, A,
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