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[ CAS No. 27486-87-9 ] {[proInfo.proName]}

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Chemical Structure| 27486-87-9
Chemical Structure| 27486-87-9
Structure of 27486-87-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 27486-87-9 ]

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Product Citations

Product Details of [ 27486-87-9 ]

CAS No. :27486-87-9 MDL No. :MFCD00236747
Formula : C24H23NO3S Boiling Point : No data available
Linear Structure Formula :- InChI Key :KCVPASSMLHHOIF-QFIPXVFZSA-N
M.W : 405.51 Pubchem ID :7408363
Synonyms :

Calculated chemistry of [ 27486-87-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 29
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.17
Num. rotatable bonds : 9
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 116.66
TPSA : 91.7 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.59 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.56
Log Po/w (XLOGP3) : 4.49
Log Po/w (WLOGP) : 4.19
Log Po/w (MLOGP) : 3.83
Log Po/w (SILICOS-IT) : 4.53
Consensus Log Po/w : 3.92

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.05
Solubility : 0.00363 mg/ml ; 0.00000895 mol/l
Class : Moderately soluble
Log S (Ali) : -6.14
Solubility : 0.000296 mg/ml ; 0.000000731 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -7.72
Solubility : 0.00000769 mg/ml ; 0.000000019 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 3.82

Safety of [ 27486-87-9 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 27486-87-9 ]

* 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 [ 27486-87-9 ]

[ 27486-87-9 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 6066-82-6 ]
  • [ 27486-87-9 ]
  • [ 73609-53-7 ]
  • 2
  • [ 76-84-6 ]
  • N-acetyl-L-cysteine hydrochloride [ No CAS ]
  • [ 27486-87-9 ]
  • 3
  • [ 541-41-3 ]
  • [ 27486-87-9 ]
  • C27H27NO5S [ No CAS ]
  • 4
  • [ 616-91-1 ]
  • [ 76-83-5 ]
  • [ 27486-87-9 ]
YieldReaction ConditionsOperation in experiment
In N,N-dimethyl-formamide; at 20℃; N-Acetyl-cysteine (100.0 g, 613 mmol) was dissolved in DMF (600 mL) andtriphenylmethyl chloride (179.4 g, 643 mmol) was added and the reaction mixture was stirred at room temperature overnight. The mixture was diluted with water andextracted twice with ethyl acetate. The combined organic layers were washed withbrine, dried over sodium sulfate and filtered. The solvent was removed in vacuo to givecompound 2-1. lodoethane (144.3 g, 925 mmol) was added to a suspension of 2-1(250.0 g, 617 mmol) and K2003 (170.4 g, 1233 mmol) in DMF (1250 ml). The reaction mixture was stirred at room temperature overnight then diluted with ice-water andextracted twice with ethyl acetate. The combined organic layers were washed withwater, brine, dry over sodium sulfate and filtered. The solvent was removed from the filtrate in vacuo to give compound 2-2. TFA (480 mL) was added to a solution of 2-2 (240 g, 554 mmol) and triethylsilane (128.7 g, 1107 mmol) in dichloromethane (2.4 L) at 0 00 and the reaction mixture allowed to stir at room temperature overnight. Thesolvent was removed in vacuo and compound 2-3 isolated by column chromatography.
  • 5
  • [ 13518-40-6 ]
  • [ 27486-87-9 ]
  • (S)-2-((R)-2-Acetylamino-3-tritylsulfanyl-propionylamino)-3-methyl-butyric acid tert-butyl ester [ No CAS ]
  • 6
  • [ 4530-20-5 ]
  • [ 29022-11-5 ]
  • [ 27486-87-9 ]
  • [ 191277-10-8 ]
  • FmocCys(Trt)OH, BocGlu(OH)OtBu [ No CAS ]
  • (S)-4-((4R,23R)-23-Acetylamino-5,8,19,22-tetraoxo-1,2-dithia-6,9,13,18,21-pentaaza-cyclotetracos-4-ylcarbamoyl)-2-amino-butyric acid [ No CAS ]
  • 8
  • [ 62-31-7 ]
  • [ 27486-87-9 ]
  • [ 906666-23-7 ]
  • 9
  • [ 2799-07-7 ]
  • [ 108-24-7 ]
  • [ 27486-87-9 ]
YieldReaction ConditionsOperation in experiment
With acetic acid; at 20℃; for 1h; General procedure: Acetic anhydride (6.6 mmol) was added to a stirred solutionof alkylated cysteine derivatives (5.5 mmol) in acetic acid (11.1 mL) and the reaction mixture was left under stirring at room temperature for 1 h. The solvent was removed under vacuum giving the corresponding N-acetylated amino acids which were used without further purification.
  • 10
  • [ 76-83-5 ]
  • sodium benzylate [ No CAS ]
  • [ 27486-87-9 ]
  • 11
  • [ 27486-87-9 ]
  • N-(3,4-dihydroxyphenethyl)-2-acetamido-3-mercaptopropanamide [ No CAS ]
  • 12
  • [ 27486-87-9 ]
  • 2-acetylamino-3-mercapto-<i>N</i>-(2-mercapto-ethyl)-propionamide [ No CAS ]
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