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[ CAS No. 62965-10-0 ] {[proInfo.proName]}

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Chemical Structure| 62965-10-0
Chemical Structure| 62965-10-0
Structure of 62965-10-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 62965-10-0 ]

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Product Details of [ 62965-10-0 ]

CAS No. :62965-10-0 MDL No. :MFCD00137411
Formula : C14H19NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :NSVNKQLSGGKNKB-LLVKDONJSA-N
M.W : 265.31 Pubchem ID :9899995
Synonyms :
Chemical Name :(S)-2-(((Benzyloxy)carbonyl)amino)-3,3-dimethylbutanoic acid

Calculated chemistry of [ 62965-10-0 ]      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 : 71.04
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) : -5.94 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.67
Log Po/w (XLOGP3) : 2.79
Log Po/w (WLOGP) : 2.26
Log Po/w (MLOGP) : 1.96
Log Po/w (SILICOS-IT) : 1.63
Consensus Log Po/w : 2.06

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.01
Solubility : 0.257 mg/ml ; 0.000968 mol/l
Class : Soluble
Log S (Ali) : -4.03
Solubility : 0.0245 mg/ml ; 0.0000923 mol/l
Class : Moderately 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 : 2.81

Safety of [ 62965-10-0 ]

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 [ 62965-10-0 ]

* 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 [ 62965-10-0 ]

[ 62965-10-0 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 62965-10-0 ]
  • [ 78603-91-5 ]
  • C29H34N2O4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In dichloromethane; at 0 - 20℃; for 21h; General procedure: A solution of N-Cbz amino acid 4 (1 mmol) and amino alcohol 5a (1 mmol) were dissolved in CH2Cl2(10 mL). To the solution, EDC (1.4 mmol) and HOBT (1 mmol) was added and the solution was stirred at 0 C for 1 h and room temperature for another 20 h. The reaction mixture was quenched with aqueous HCl (0.1 N) and extracted with AcOEt. The combined organic layer was washed with a saturated aqueous NaHCO3, brine, dried over anhydrous Na2SO4, and filterated. The filtrate was concentrated under reduced pressure to give the crude product which was used for the next step without further purification. To asolution of crude N-Cbz amino amide alcohols 6a-n in MeOH (10 mL) was added 5 % Pd/C (10 wt%)under hydrogen atmosphere and the mixture stirred at 50 C for 24 h. The reaction mixture was filtered and the solvent was evaporated under reduced pressure to give the residue. The residue was purified bycolumn chromatography on silica gel (AcOEt : hexane = 1 : 2) to afford the amino amide alcohol 7a-n.Compounds 7j-l were known compounds and were identified by spectral data which were in goodagreement with those reported.
  • 2
  • [ 62965-10-0 ]
  • [ 78603-91-5 ]
  • (S)-2-amino-N-((S)-1-hydroxy-1,1-diphenylpropane-2-yl)-3,3-dimethylbutanamide [ No CAS ]
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