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[ CAS No. 3392-05-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 3392-05-0
Chemical Structure| 3392-05-0
Structure of 3392-05-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 3392-05-0 ]

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Product Details of [ 3392-05-0 ]

CAS No. :3392-05-0 MDL No. :MFCD00065974
Formula : C12H18N2O6 Boiling Point : -
Linear Structure Formula :- InChI Key :COMUWNFVTWKSDT-ZETCQYMHSA-N
M.W : 286.28 Pubchem ID :11011585
Synonyms :

Calculated chemistry of [ 3392-05-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.67
Num. rotatable bonds : 7
Num. H-bond acceptors : 6.0
Num. H-bond donors : 1.0
Molar Refractivity : 70.69
TPSA : 102.01 ?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) : -7.79 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.13
Log Po/w (XLOGP3) : 0.36
Log Po/w (WLOGP) : 0.13
Log Po/w (MLOGP) : 0.35
Log Po/w (SILICOS-IT) : -0.02
Consensus Log Po/w : 0.59

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.38
Solubility : 11.9 mg/ml ; 0.0417 mol/l
Class : Very soluble
Log S (Ali) : -2.07
Solubility : 2.45 mg/ml ; 0.00857 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.18
Solubility : 19.1 mg/ml ; 0.0668 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.67

Safety of [ 3392-05-0 ]

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 [ 3392-05-0 ]

* 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 [ 3392-05-0 ]

[ 3392-05-0 ] Synthesis Path-Downstream   1~7

  • 1
  • [ 80143-17-5 ]
  • [ 3392-05-0 ]
  • [ 18814-49-8 ]
  • 2
  • [ 71811-14-8 ]
  • [ 3392-05-0 ]
  • [ 18814-49-8 ]
  • 3
  • [ 3392-05-0 ]
  • [ 147-85-3 ]
  • [ 33300-72-0 ]
YieldReaction ConditionsOperation in experiment
91.1% General procedure: Under argon protection, BSA (2.2equiv.) was added to a solution of amino acid (1.1equiv.) in anhydrous dichloromethane. After the mixture was stirred for 1-8h at 23C, a solution of N-Boc protected NHS ester (1equiv.) in dichloromethane was added. The reaction mixture was stirred at 23C under argon until all active ester was consumed as judged by TLC analysis. The reaction mixture was washed with brine, dried over Na2SO4 and concentrated in vacuo to provide a white solid. The isolated product was recrystallized from diethyl ether/n-hexane to yield the targeted dipeptide as a white solid.
80% Suspension 1.3 g (11 muetaetaomicronIota) of proline, 1.6 g (11 muiotaetaomicronIota) K2CO3 and 0.1 g of tetrabutylammonium hydroxide in 10 ml of dioxane are stirred for 15 min, 2.9 g (10 muiotatauiotaomicronIota) of N-oxysuccinimide ether of tert-butyloxycarbonyl-L-alanine are added and stirred for 10 h. Then they are diluted with water (25 ml) and stirred for 1 h, extracted with hexane-ether mixture (1 :1 , 15 ml), the aqueous solution is acidified with 1 M hydrochloric acid to pH 2-3, extracted with ethyl acetate (50 ml + 20 ml), the extract is washed with brine, dried with magnesium sulfate and boiled off. 2.3 g (80%) of chromatographically pure tert-butyloxycarbonylalanylproline with melting point of 155- 156C, Rf 0.47 (toluene - acetone - acetic acid, 100:50:1) is obtained, which is used for amide obtainment at the next stage without further purification.
  • 4
  • [ 4089-07-0 ]
  • [ 3392-05-0 ]
  • [ 76658-39-4 ]
  • 5
  • [ 3392-05-0 ]
  • [ 18814-49-8 ]
  • 6
  • [ 3468-18-6 ]
  • [ 3392-05-0 ]
  • tert-butyl (S)-(1-(((1H-indol-4-yl)methyl)amino)-1-oxopropan-2-yl)carbamate [ No CAS ]
YieldReaction ConditionsOperation in experiment
98% In N,N-dimethyl-formamide; at 0 - 20℃; [0109j Boc-Ala-OSu (515 mg, 1.8 mmol) was dissolved in 10 mL dry dichloromethane.The solution was cooled to 0 C and a solution of <strong>[3468-18-6]4-(aminomethyl)indole</strong> (263 mg, 1.8 mmol) inDMF (2 mL) was added. The reaction mixture was warmed to room temperature and stirred overnight. After completion of reaction, dichloromethane was evaporated. The crude solid was dissolved in ethyl acetate and washed with water followed by brine. The organic layer was dried over anhydrous sodium sulfate and evaporated to give product (560 mg, 98%), which was pure byNMR. ?H NMR (500 MHz, DMSO-d6) oe 11.11 (s, 1H), 8.17 (t, J= 5.8 Hz, 1H), 7.32-7.29(m, 2H), 7.01 (t, J= 7.6 Hz, 1H), 6.90 - 6.87 (m, 2H), 6.48 - 6.47 (m, 1H), 4.58 (dd, J 15.2,6.0 Hz, 1H), 4.47 (dd, J 15.2, 5.5 Hz, 1H), 4.05 - 3.99 (m, 1H), 1.38 (s, 9H), 1.20 (d, J= 7.1 Hz, 3H).
  • 7
  • [ 18800-73-2 ]
  • [ 3392-05-0 ]
  • [ 18814-49-8 ]
YieldReaction ConditionsOperation in experiment
29.4 g 30 g (1.0eq) Boc-D-Glu(OBzl)-NH2 was dissolved in 100 mL trifluoroacetic acid-dichloromethane (v/v=1:1),and the solution was stirred for 1 hour at r.t to removed Boc group. After the completion of the reaction, the TFA wasremoved under vacuum; the residue was repeatedly grinded in anhydrous ether, washed, and evaporated to dryness,and re-dissolved in tetrahydrofuran. The pH of the solution was adjusted to 7?8 with N-methyl morpholine (NMM) in icebath. The Boc-Ala-OSu solution was sparingly added to the solution in a few portions. The mixture was stirred for 5hours in ice bath, and continued for 24 hours at r.t after the completion of the reaction, the mixture was evaporated todryness. The residue was dissolved in proper amount AcOEt and successively washed with diluted hydrochloric acid,saturated sodium bicarbonate aqueous solution and water. The AcOEt layer was separated, and dried with MgSO4overnight. The mixture was filtered and the filtrate was evaporated to dryness. The residue was recrystallized frommethanol and water, the crystal was washed with a big amount of ether to obtained 29.4 g target compound. Yield: 81%,m.p.=134?135 C 1H-NMR(300MHz, DMSO-d6): 1.36(9H, br.s,.1-H), 7.92(1H, d, J=7.8Hz, 4-H), 4.17(1H, m, 5-H), 1.15(3H, d, J=7.2Hz, 6-H), 7.10(1H, d, J=6.6Hz, 8-H), 3.91(1H, m, 9-H), 7.18(1H, br.s, 11-Ha), 7.31(1H, br.s, 11-Hb), 1.75(1H, m,12-Ha), 2.03(1H, m, 12-Hb), 2.33(2H, t, J=7.5Hz, 13-H), 5.07(2H, s, 15-H), 7.31-7.40(5H, m, 17?21-H). ESI-MS: 408.71 [M+H]+, 815.44 [2M+H]+.HR-MS(TOF): 408.2137 [M+H]+, 430.1955 [M+Na]+, C20H29N3O6.
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