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[ CAS No. 103365-47-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 103365-47-5
Chemical Structure| 103365-47-5
Structure of 103365-47-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 103365-47-5 ]

CAS No. :103365-47-5 MDL No. :MFCD01860892
Formula : C14H19NO4 Boiling Point : -
Linear Structure Formula :OC6H5C3H4NC5H9O2HO InChI Key :-
M.W : 265.31 Pubchem ID :-
Synonyms :
Chemical Name :(S)-3-((tert-Butoxycarbonyl)amino)-3-phenylpropanoic acid

Calculated chemistry of [ 103365-47-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.43
Num. rotatable bonds : 7
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 71.34
TPSA : 75.63 ?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) : -6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.21
Log Po/w (XLOGP3) : 1.96
Log Po/w (WLOGP) : 2.4
Log Po/w (MLOGP) : 1.96
Log Po/w (SILICOS-IT) : 1.63
Consensus Log Po/w : 2.03

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.49
Solubility : 0.856 mg/ml ; 0.00323 mol/l
Class : Soluble
Log S (Ali) : -3.17
Solubility : 0.178 mg/ml ; 0.000671 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.18
Solubility : 0.176 mg/ml ; 0.000664 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.56

Safety of [ 103365-47-5 ]

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 [ 103365-47-5 ]

* 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 [ 103365-47-5 ]

[ 103365-47-5 ] Synthesis Path-Downstream   1~6

  • 1
  • [ 135865-77-9 ]
  • [ 103365-47-5 ]
  • [ 135865-78-0 ]
  • 2
  • [ 718611-17-7 ]
  • [ 103365-47-5 ]
  • 3
  • [ 103365-47-5 ]
  • [ 718611-17-7 ]
YieldReaction ConditionsOperation in experiment
0.39 g With borane-THF; In tetrahydrofuran; at 0℃; for 2h;Inert atmosphere; will(S)-3-tert-butoxycarbonylamino-3-phenylalanine(0.40g, 1.5mmol)Dissolved in 5 mL THF,Nitrogen protection, at 0 C,Slowly add BH3THF (3 mL, 1 M/mL).Then continue the reaction for 2 hours.Adding an appropriate amount of acetone consumes excess BH3.Then add saturated sodium bicarbonate solution,The aqueous phase is extracted three times with ethyl acetate and the organic layers are combined.After washing the organic layer with saturated sodium chloride solution,After drying over anhydrous magnesium sulfate,Evaporated to get(S)-tert-Butyl-N-(3-hydroxy-1-phenylpropyl)carbamate0.39g (104%).
With lithium aluminium tetrahydride; In tetrahydrofuran; at 0℃; for 1h; Method F (S) 3-PHENYL-3- (TERT-BUTOXYCARBONYLAMINO) propionaldehyde Lithium aluminium hydride (19 ml of 1M solution in THF) was added to a solution of (S) 3-phenyl-3- (tert-butoxycarbonylamino) propionic acid (5. 01G) in THF (50ML) at 0C. The reaction mixture was stirred for 1 hour and ethyl acetate (20ML) WAS added followed by water (0. 5ML), 6M sodium hydroxide (0. 5ml) and water (5ML). The mixture was filtered through CELITE and evaporated to dryness to give (S) 3-phenyl-3-(tert-butoxycarbonylamino)propanol, yield 2.89g. This material was dissolved in dichloromethane (40ML) and Dess Martin periodinane (2.12g) was added. The reaction mixture was stirred for 1 hour then washed with 2M sodium hydroxide (2X20ML) and brine (LOML) and dried. The dichloromethane solution was concentrated to a volume of about 20ML and used directly in the next stage.
With sodium tetrahydroborate; In tetrahydrofuran; at 0℃; for 1h; (S) 3-PHENYL-3-TERT-BUTOXYCARBONYLAMINO) propionaldehyde Lithium aluminium hydride (19 ml of 1M solution in THF) was added to a solution of (S) 3-PHENYL-3-(TERT-BUTOXYCARBONYLAMINO) propionic acid (5. 01G) in THF (50ml) at 0C. The reaction mixture was stirred for 1 hour and ethyl acetate (20ML) was added followed by water (0. 5ML), 6M sodium hydroxide (0. 5ML) and water (5ML). The mixture was filtered through Celite and evaporated to dryness to give (S) 3-PHENYL-3- (TERT-BUTOXYCARBONYLAMINO) propanol, yield 2.89g. This material was dissolved in dichloromethane (40ML) and Dess Martin periodinane (2.12g) was added. The reaction mixture was stirred for 1 hour then washed with 2M sodium hydroxide (2X20ML) and brine (10ML) and dried. The dichloromethane solution was concentrated to a volume of about 20ML and used directly in the next stage.
  • 4
  • [ 103365-47-5 ]
  • [ 446065-11-8 ]
  • tert-butyl (3-cyclohexyl-3-oxo-1-phenylpropyl)carbamate [ No CAS ]
  • 6
  • [ 103365-47-5 ]
  • [ 376348-65-1 ]
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