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[ CAS No. 20887-95-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 20887-95-0
Chemical Structure| 20887-95-0
Structure of 20887-95-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 20887-95-0 ]

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Product Details of [ 20887-95-0 ]

CAS No. :20887-95-0 MDL No. :MFCD00065565
Formula : C8H15NO4S Boiling Point : -
Linear Structure Formula :HSCH2CH(COOH)NHCOOC(CH3)3 InChI Key :ATVFTGTXIUDKIZ-YFKPBYRVSA-N
M.W : 221.27 Pubchem ID :152319
Synonyms :
Chemical Name :(R)-2-((tert-Butoxycarbonyl)amino)-3-mercaptopropanoic acid

Calculated chemistry of [ 20887-95-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.75
Num. rotatable bonds : 6
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 54.78
TPSA : 114.43 ?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) : -7.05 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.6
Log Po/w (XLOGP3) : 0.85
Log Po/w (WLOGP) : 0.89
Log Po/w (MLOGP) : 0.51
Log Po/w (SILICOS-IT) : 0.07
Consensus Log Po/w : 0.79

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.35
Solubility : 9.85 mg/ml ; 0.0445 mol/l
Class : Very soluble
Log S (Ali) : -2.84
Solubility : 0.323 mg/ml ; 0.00146 mol/l
Class : Soluble
Log S (SILICOS-IT) : -0.78
Solubility : 37.0 mg/ml ; 0.167 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.89

Safety of [ 20887-95-0 ]

Signal Word:Danger Class:9
Precautionary Statements:P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P362+P364-P403+P233-P501 UN#:3077
Hazard Statements:H315-H318-H335-H411 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 20887-95-0 ]

* 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 [ 20887-95-0 ]

[ 20887-95-0 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 76880-29-0 ]
  • [ 38240-29-8 ]
  • [ 20887-95-0 ]
  • 2
  • [ 19064-24-5 ]
  • [ 20887-95-0 ]
  • [ 958489-79-7 ]
YieldReaction ConditionsOperation in experiment
EXAMPLE 17; (2R,3R,4S,5R,6E)-N-[(3R)-6-fluoro-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl]-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide; Step 1: Preparation N-[(2,2-dimethylpropanoyl)oxy]-S-(3-fluoro-2-nitrophenyl)-L-cysteine (48); A solution of <strong>[19064-24-5]2,6-difluoronitrobenzene</strong> 47 (2.0 g, 12.57 mmol) in 26 mL of ethanol is introduced into a 50 mL three-necked flask containing 2.78 g of L-Boc-Cys-OH (12.57 mmol), 22 mL of water and 3.05 g of NaHCO3 (36.33 mmol). The reaction medium is left at room temperature overnight and the medium is then maintained at 75 C. for 1 hour. The ethanol is evaporated off, the aqueous phase is then washed with 20 mL of ether, and once the ether phase has been separated out by settling, the aqueous phase is brought to pH 2-3 with HCl (1N) and extracted twice with 25 mL of EtOAc. The organic phases are combined, dried over MgSO4, filtered and finally evaporated to dryness. 1.29 g of crude product 48 are obtained (yellow oil), which product is used directly in the following step.1H NMR (400 MHz, DMSO-d6), δ (ppm): 1.36 (s, 9H); 3.24 (dd, J=10.0 and 13.5 Hz, 1H); 3.53 (dd, J=5.0 and 13.5 Hz, 1H); 4.08 (m, 1H); 7.20 (d, J=8.0 Hz, 1H); 7.44 (t, J=8.0 Hz, 1H); 7.57 (t, J=8.0 Hz, 1H); 7.69 (dt, J=6.0 and 8.0 Hz, 1H); 12.8 (broad m, 1H).
  • 3
  • [ 4530-20-5 ]
  • [ 13734-41-3 ]
  • [ 13139-16-7 ]
  • [ 15761-38-3 ]
  • [ 27144-18-9 ]
  • C9H15NO5 [ No CAS ]
  • [ 20887-95-0 ]
  • [ 47689-67-8 ]
  • [ 65420-40-8 ]
  • [ 55260-24-7 ]
  • C58H92N16O19S3 [ No CAS ]
  • 4
  • [ 20887-95-0 ]
  • [ 625-51-4 ]
  • [ 19746-37-3 ]
  • 5
  • [ 827-08-7 ]
  • [ 20887-95-0 ]
  • N-(tert-butoxycarbonyl)-S-(3,4-dibromo-2,5,6-trifluorophenyl)-L-cysteine [ No CAS ]
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