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[ CAS No. 90600-20-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 90600-20-7
Chemical Structure| 90600-20-7
Structure of 90600-20-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 90600-20-7 ]

CAS No. :90600-20-7 MDL No. :MFCD01320851
Formula : C10H17NO4 Boiling Point : -
Linear Structure Formula :CH2CHCH2CH(NHCOOC4H9)COOH InChI Key :BUPDPLXLAKNJMI-ZETCQYMHSA-N
M.W : 215.25 Pubchem ID :2734487
Synonyms :
Chemical Name :(S)-2-((tert-Butoxycarbonyl)amino)pent-4-enoic acid

Calculated chemistry of [ 90600-20-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.6
Num. rotatable bonds : 7
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 56.0
TPSA : 75.63 ?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) : -6.43 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.83
Log Po/w (XLOGP3) : 1.66
Log Po/w (WLOGP) : 1.54
Log Po/w (MLOGP) : 1.03
Log Po/w (SILICOS-IT) : 0.64
Consensus Log Po/w : 1.34

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.76
Solubility : 3.75 mg/ml ; 0.0174 mol/l
Class : Very soluble
Log S (Ali) : -2.86
Solubility : 0.296 mg/ml ; 0.00137 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.11
Solubility : 16.6 mg/ml ; 0.0773 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.04

Safety of [ 90600-20-7 ]

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

Application In Synthesis of [ 90600-20-7 ]

* 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 [ 90600-20-7 ]

[ 90600-20-7 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 90600-20-7 ]
  • [ 2133-34-8 ]
  • [ 90599-96-5 ]
YieldReaction ConditionsOperation in experiment
93% 1.6g (7.4 mmol) of Boc-L-allylglycine was dissolved in methanol (25 ml), followed by bubbling with ozone gas at -78 C. After bubbling until color of the solution turned blue, oxygen was bubbled until the blue color disappeared. After returning to room temperature, 752 mg (7.4 mmol) of <strong>[2133-34-8]L-azetidine-2-carboxylic acid</strong> and 470 mg (7.4 mmol) of sodium cyanoborohydride were added, followed by stirring for one hour. After vacuum concentration of the reaction mixture, 2.1 g of compound (3-3) (yield 93%) was obtained by short-pass silica gel chromatography with silica gel (after removing the residue of sodium cyanoborohydride and a small amount of byproduct derived from L-allylglycine with a mobile phase: a mixture solution of ethyl acetate: methanol = 5:1 (v/v), methanol solution was passed through).
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