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[ CAS No. 14316-06-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 14316-06-4
Chemical Structure| 14316-06-4
Structure of 14316-06-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 14316-06-4 ]

CAS No. :14316-06-4 MDL No. :MFCD00066141
Formula : C4H10ClNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :IYUKFAFDFHZKPI-AENDTGMFSA-N
M.W : 139.58 Pubchem ID :11182647
Synonyms :
Chemical Name :H-D-Ala-OMe.HCl

Calculated chemistry of [ 14316-06-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.75
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 32.3
TPSA : 52.32 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.86 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.41
Log Po/w (WLOGP) : 0.31
Log Po/w (MLOGP) : 0.01
Log Po/w (SILICOS-IT) : -0.58
Consensus Log Po/w : 0.03

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.83
Solubility : 20.6 mg/ml ; 0.147 mol/l
Class : Very soluble
Log S (Ali) : -1.08
Solubility : 11.7 mg/ml ; 0.0841 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 0.04
Solubility : 153.0 mg/ml ; 1.1 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.3

Safety of [ 14316-06-4 ]

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 [ 14316-06-4 ]

* 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 [ 14316-06-4 ]

[ 14316-06-4 ] Synthesis Path-Downstream   1~6

  • 1
  • [ 13734-31-1 ]
  • [ 14316-06-4 ]
  • [ 19914-42-2 ]
  • 2
  • [ 24424-99-5 ]
  • [ 14316-06-4 ]
  • [ 91103-47-8 ]
YieldReaction ConditionsOperation in experiment
73% With sodium hydrogencarbonate; In water; at 20℃; To a solution of D-alanine methyl ester hydrochloride (5 g, 35.8 mmol) and sodium hydrogen carbonate (9.0 g, 107 mmol) in water (100 mL) was added di-tert-butyl dicarbonate (11.7 g, 53.7 mmol) and the resulting solution was stirred at RTovernight. The reaction mixture was extracted with DCM (3 x 100 mL) and the combined organics were dried over MgSO4, filtered and concentrated under reduced pressure. Crude NMR revealed large amounts of un-reacted di-tert-butyl dicarbonate, hence the material was taken up in DCM (50 mL) and treated with N,N-dimethyl ethylenediamne (5 mL), and stirred for 30 mins. The solution waswashed with 1M HCI (50 mL), dried over MgSO4, filtered and concentrated under reduced pressure to afford 5.35 g (73% yield) of the title compound as a colourless oi I.1H NMR (500 MHz, Chloroform-d) 6 5.04 (5, 1 H), 4.31 (m, 1 H), 3.73 (5, 3H), 1 .44 (5, 9H), 1.37 (d, J = 7.2 Hz, 3H).
17.6 g With triethylamine; In dichloromethane; at 20 - 25℃; for 24h; A suspension of D-alanine methyl ester hydrochloride (13.9 g, 100 mmol) in 250 mL of dichloromethane was combined with triethylamine (42 mL, 300 mmol) and di-tert-butyl dicarbonate (24.5 g, 110 mmol). After stirring for 24 hours at ambient temperature, the reaction mixture was combined with 5% NaHaPCL solution and the layers were separated. The organic portion was washed successively with a saturated aqueous sodium bicarbonate solution, a 10% aqueous citric acid solution, water and brine. The organic portion was dried over NaiSCri. filtered and concentrated to give 17.6 g of methyl (2R)-2-[(tert-butoxycarbonyl)amino]propanoate as a colorless oil.
  • 3
  • [ 51146-57-7 ]
  • [ 14316-06-4 ]
  • (R)-2-[(R)-2-(4-Isobutyl-phenyl)-propionylamino]-propionic acid methyl ester [ No CAS ]
  • 4
  • [ 14316-06-4 ]
  • [ 35320-22-0 ]
YieldReaction ConditionsOperation in experiment
With ammonia; potassium carbonate; In methanol; 58.0 Parts of D-alanine methyl ester hydrochloride is shaken with 83 parts by volume of a 5 M potassium carbonate solution. The resulting mixture is then extracted three times with portions of methylene chloride. The methylene chloride extracts are combined, dried over anhydrous magnesium sulfate, and stripped to a low volume under reduced pressure. The oily residue is dissolved in a solution of 310 parts of methanol and 200 parts by volume of liquid ammonia and allowed to stand at room temperature for 24 hours. Removal of the solvent under reduced pressure affords an oil, which upon trituration with ethyl ether and cooling, crystallizes. The crystalline material is filtered, dried under vacuum, and recrystallized from isopropyl acetate, to afford D-alanine amide, melting at about 75-80 C.
  • 5
  • [ 14316-06-4 ]
  • [ 91103-47-8 ]
  • Boc?D-Ala?D-Ala?OMe [ No CAS ]
YieldReaction ConditionsOperation in experiment
With cyano-hydroxyimino-acetic acid 2,2-dimethyl-[1,3]dioxolan-4-ylmethyl ester; sodium hydrogencarbonate; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In water; at 20℃;Inert atmosphere; General procedure: Boc-L-Ala-D-Glu(OMe)- L-Lys(OTf)- D-Ala-D-Ala-OMe Reaction between Boc-D-Ala-OMe (567.6 mg, 3.0 mmol) and D-Ala-OMe hydrochloride (278.1 mg, 2.0 mmol) was conducted according to Method A to afford dipeptide Boc-D-Ala-D-Ala-OMe (521.2 mg, 95%), which was treated with 10.0 ml of 4N HCl/dioxane under Ar atm. After stirring for lh, the volatiles were removed under vacuo. Residual HCl was removed by repeating three times of adding 10.0 ml of diethylether and removing it under vacuo. The hydrochloride salt was dried under vacuum for lh and directly used for the next reaction conducted according to Method A. Repeating the same deprotection and coupling procedures finally afforded Boc-L-Ala-D-Glu(OMe)- L-Lys(OTf)- D-Ala-D-Ala-OMe (1150.2 mg) as an amorphous solid: TLC (Chloroform:MeOH = 4 : 1) Rf = 0.35; [a] D = + 53.7 (c = 1.00, CHCI3); IR (DMSO-D6) a = 3320, 3030, 2953, 1697, 1654, 1516,1450, 1216, 753cm"1; 1H NMR (DMSO-d6, 400 MHz) delta 9.40 (t, / = 5.2 Hz, 1H), 8.20 (d, 7 = 8.0 Hz, 2H), 8.18 (d, / = 9.2 Hz, 1H), 8.03 (d, 7 = 7.6 Hz, 1H), 6.86 (d, / = 7.6 Hz, 1H), 4.16-4.31 (m, 4H), 3.96-4.03 (m, 1H), 3.61 (s, 3H), 3.60 (s, 3H), 3.14 (q, / = 6.0 Hz, 2H), 2.13-2.18 (m, 1H), 1.73-1.83 (m, 1H), 1.54-1.62 (m, 1H), 1.48-1.58 (m, 4H), 1.46 (s, 9H), 1.16-1.37 (m, 12H); C NMR (DMSO-d6, 100 MHz) delta 172.9, 172.8,172.1, 172.0, 171.5, 171.4, 156.3, 155.9, 154.9, 117.4, 114.5, 78.0, 52.7, 51.8, 51.4, 49.5, 47.5, 47.5, 31.3, 31.1 , 28.1, 27.9, 27.0, 22.5, 18.4, 17.9, 16.7; HRMS (ESI) Calcd. for C29H48F3N6O11 [M+H]+: 713.3333, found: 713.3331. Method A To a stirred solution of N-protected a-amino acid (1.5 equiv) and C-protected a- amino acid (1.0 equiv) in H20 (0.2 M) were added sequentially 2 (1.2 equiv), EDCI (1.2 equiv), and NaHC03 (6.0 equiv) at rt. After the times indicated in Table 2, 1 N HC1 (2.0 ml for 0.1 mmol C-protected a-amino acid) was added. The solution was extracted with EtOAc (2 x 5 ml for 0.1 mmol C-protected a-amino acid). The combined organic layers were washed with sat. NaHCC>3 (2 x 5 ml), H20 (3 ml), and finally brine (3 ml), and then dried over Na2S04. Concentration of the dry solution gave crude product with high purity.
  • 6
  • [ 6404-26-8 ]
  • [ 14316-06-4 ]
  • methyl N<SUP>6</SUP>-acetyl-N<SUP>2</SUP>-(tert-butoxycarbonyl)-L-lysyl-D-alaninate [ No CAS ]
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