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[ CAS No. 18938-60-8 ] {[proInfo.proName]}

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Chemical Structure| 18938-60-8
Chemical Structure| 18938-60-8
Structure of 18938-60-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 18938-60-8 ]

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Product Details of [ 18938-60-8 ]

CAS No. :18938-60-8 MDL No. :MFCD20264826
Formula : C18H27NO5 Boiling Point : -
Linear Structure Formula :- InChI Key :WGJGINMQCMATNP-AWEZNQCLSA-N
M.W : 337.41 Pubchem ID :15512828
Synonyms :

Calculated chemistry of [ 18938-60-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 24
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.56
Num. rotatable bonds : 9
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 92.14
TPSA : 84.86 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.44 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.36
Log Po/w (XLOGP3) : 2.7
Log Po/w (WLOGP) : 3.17
Log Po/w (MLOGP) : 2.41
Log Po/w (SILICOS-IT) : 2.64
Consensus Log Po/w : 2.86

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.22
Solubility : 0.201 mg/ml ; 0.000597 mol/l
Class : Soluble
Log S (Ali) : -4.14
Solubility : 0.0247 mg/ml ; 0.0000733 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.09
Solubility : 0.0271 mg/ml ; 0.0000804 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.3

Safety of [ 18938-60-8 ]

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

Application In Synthesis of [ 18938-60-8 ]

* 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 [ 18938-60-8 ]

[ 18938-60-8 ] Synthesis Path-Downstream   1~13

  • 1
  • [ 1070-19-5 ]
  • [ 16874-12-7 ]
  • [ 18938-60-8 ]
  • 2
  • [ 24529-88-2 ]
  • [ 18938-60-8 ]
  • O-<L-α-(α',β-Dioleyl)-glyceryl-phosphoryl>-L-tyrosin [ No CAS ]
  • 3
  • [ 98946-18-0 ]
  • [ 3978-80-1 ]
  • [ 18938-60-8 ]
  • [ 158008-98-1 ]
  • 8
  • [ 358-23-6 ]
  • [ 18938-60-8 ]
  • [ 174003-17-9 ]
YieldReaction ConditionsOperation in experiment
With pyridine; In dichloromethane; at 0℃; for 4h; To a solution of 18.5 g (55 mmol) of N-(Boc)-L-tyrosine, t-butyl ester (Reference Example 3, Step A) in 150 ml of dry methylene chloride was added 17.4 g (220 mmol) of pyridine followed at 0 C. by the addition of 18.6 g (66 mmol) of triflic anhydride neat dropwise. The reaction mixture was stirred at 0 C. and monitored by TLC. After 4 hours the mixture was diluted with 200 ml of methylene chloride and was washed with 1N HCl (3×100 ml), saturated sodium bicarbonate (2×100 ml) and brine (1×50 ml). The solution was dried over MgSO4, filtered and concentrated in vacuo to give an oil. The oil was dissolved in a mixture of 125 ml of toluene and 61 ml of ethanol. To this solution was added 11.3 g (62 mmol) of 2,6-dimethoxyboronic acid and 2.5 g of palladium tetrakistriphenylphosphine. The solution was treated with 18.3 g (133 mmol) of potassium carbonate dissolved in 30 ml of water. The mixture was heated to reflux over 4 hours, diluted with 200 ml of ethyl acetate and was washed with water (3×75 ml), brine (1×75 ml) and was dried over MgSO4. The mixture was filtered and concentrated in vacuo and the residue was purified by flash chromatography over silica gel eluted with a gradient of 5-20% EtOAc/hexanes to provide 14.7 g of N-(Boc)-(L)-4-(2',6'-dimethoxyphenyl)phenylalanine, t-butyl ester as a white solid. The solid was dissolved in 350 ml of t-butyl acetate at 0 C. and was treated with 8.3 ml of concentrated sulfuric acid. The cold bath was removed and after one hour TLC indicated only starting material was present. The reaction mixture was cooled in an ice bath once more and treated with 3.4 ml of concentrated sulfuric acid. The reaction was monitored by TLC. After consumption of the starting material the reaction mixture was diluted with 300 ml of ethyl acetate and was washed with 3×100 ml of 1N NaOH followed by brine (1×100 ml). The solution was dried over MgSO4. Filtered and was concentrated in vacuo to provide 8.9 g of (L)-4-(2',6'-dimethoxyphenyl)phenylalanine, t-butyl ester. 500 MHz 1H NMR (CD3OD): delta1.45 (s, 9H), 3.20 (d, 2H); 3.69 (s, 6H); 4.20 (t, 1H); 6.72 (d, 2H), 7.15 (m, 5H).
  • 9
  • [ 24424-99-5 ]
  • L-tyrosine tert-butyl ester hydrochloride [ No CAS ]
  • [ 18938-60-8 ]
  • 10
  • [ 14660-52-7 ]
  • [ 18938-60-8 ]
  • [ 859170-42-6 ]
  • 11
  • [ 105-36-2 ]
  • [ 18938-60-8 ]
  • 2-<i>tert</i>-butoxycarbonylamino-3-(4-ethoxycarbonylmethoxy-phenyl)-propionic acid <i>tert</i>-butyl ester [ No CAS ]
  • 12
  • [ 61699-62-5 ]
  • [ 18938-60-8 ]
  • 2-<i>tert</i>-butoxycarbonylamino-2-(1-hydroxy-2,3-diisopropoxy-4-oxo-cyclobut-2-enyl)-3-(4-hydroxy-phenyl)-propionic acid <i>tert</i>-butyl ester [ No CAS ]
  • 13
  • [ 3355-28-0 ]
  • [ 18938-60-8 ]
  • [ 827036-34-0 ]
YieldReaction ConditionsOperation in experiment
95% With potassium carbonate; In N,N-dimethyl-formamide; at 20℃; for 15h; To an anhydrous N,N-dimethylformamide solution (2.0 mL) of N-t-butoxycarbonyl-L-tyrosine-t-butyl ester (338 mg, 1.0 mM), potassium carbonate (173 mg, 1.25 mM) and 1-bromo-2-butyne (147 mg, 1.1 mM) were added, followed by stirring at room temperature for 15 hours. Ethyl acetate (30 mL) was added to the reaction solution, followed by washing three times with water (20 mL) and with brine (20 mL) sequentially. The ethyl acetate layer was dehydrated and dried over anhydrous sodium sulfate, and the solvent was distilled off under reduced pressure. Subsequently, the resulting oily substance was purified by silica gel column chromatography. From n-hexane/ethyl acetate (5:1) eluted fraction, Compound 48 (370 mg, 95%) was obtained as a colorless oily substance. Physicochemical property of Compound 48 Molecular weight: 389 FAB-MS (positive mode, matrix m-NBA) 390 (M+H+) 1H-NMR Chemical shift value delta (in deuterated chloroform): 1.41 (9H, s), 1.42 (9H, s), 1.86 (3H, t, J=2.5Hz), 3.00 (2H, d, J=6.0Hz), 4.41 (1H, dd, J=7.5, 6.0Hz), 4.62 (2H, q, J=2.5Hz), 4.97 (1H, d, J=7.5Hz), 6.88 (2H, d, J=8.5Hz), 7.08 (2H, d, J=8.5Hz)
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