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[ CAS No. 22838-58-0 ] {[proInfo.proName]}

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Chemical Structure| 22838-58-0
Chemical Structure| 22838-58-0
Structure of 22838-58-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 22838-58-0 ]

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Product Details of [ 22838-58-0 ]

CAS No. :22838-58-0 MDL No. :MFCD00038282
Formula : C10H19NO4 Boiling Point : -
Linear Structure Formula :(CH3)3COCONHCH(COOH)CH(CH3)2 InChI Key :SZXBQTSZISFIAO-SSDOTTSWSA-N
M.W : 217.26 Pubchem ID :637605
Synonyms :

Calculated chemistry of [ 22838-58-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.8
Num. rotatable bonds : 6
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 56.47
TPSA : 75.63 Ų

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) : -6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.14
Log Po/w (XLOGP3) : 1.54
Log Po/w (WLOGP) : 1.62
Log Po/w (MLOGP) : 1.13
Log Po/w (SILICOS-IT) : 0.48
Consensus Log Po/w : 1.38

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 : 3.76 mg/ml ; 0.0173 mol/l
Class : Very soluble
Log S (Ali) : -2.74
Solubility : 0.398 mg/ml ; 0.00183 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.08
Solubility : 17.9 mg/ml ; 0.0824 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.71

Safety of [ 22838-58-0 ]

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 [ 22838-58-0 ]

* 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 [ 22838-58-0 ]

[ 22838-58-0 ] Synthesis Path-Downstream   1~8

  • 1
  • [ 22838-58-0 ]
  • [ 74-88-4 ]
  • [ 13850-91-4 ]
YieldReaction ConditionsOperation in experiment
84% To N-Boc D-valine (5 g, 11.5 mmol) at 0 C in THF (69 mL, 0.35 M) is added MeI (11.45 mL, 8 eq). NaH (60% dispersion in mineral oil, 2.76 g, 3eq) is then added carefully to the stirring solution portionwise. The mixturewas allowed to stir vigorously overnight at room temperature before beingdiluted with Et2O (70 mL) and quenched slowly with H2O (50 mL) at 0 C.The layers were separated and the aqueous layer extracted twice with Et2O(2 x 30 mL). The aqueous layer was brought to ~pH 2 with the dropwise addition of conc. HCl(checking the pH by spotting the aqueous layer onto pH paper) and extracted with EtOAc (4 x100 mL). The combined organic layers were washed with brine, dried over MgSO4, filtered, andconcentrated in vacuo. The resulting oil (4.46 g, 84% yield) was sufficiently pure for the nextstep. If desired, an analytical sample could be obtained as a white fluffy solid after flash columnchromatography (silica gel, 3%-5% MeOH/DCM). The use of only 3 eq of MeI in a similarprocedure resulted in the appearance of starting material at the end of the reaction, presumablydue to competitive precipitation of the disodium salt.3
  • 2
  • <i>N</i>-{3-[2-(2-hydroxy-ethoxy)-phenyl]-allyl}-acetamide [ No CAS ]
  • 2-(benzothiazole-2-sulfonylamino)-3-(4-<i>tert</i>-butoxy-phenyl)-propionic acid [ No CAS ]
  • [ 22838-58-0 ]
  • [ 53308-95-5 ]
  • 2-{2-[2-{2-[2-(3-acetylamino-propenyl)-phenoxy]-ethylamino}-3-(4-hydroxy-phenyl)-propionylamino]-3-methyl-butyrylamino}-pentanoic acid amide [ No CAS ]
  • 3
  • [ 918958-59-5 ]
  • 2-(benzothiazole-2-sulfonylamino)-3-(4-<i>tert</i>-butoxy-phenyl)-propionic acid [ No CAS ]
  • [ 22838-58-0 ]
  • [ 53308-95-5 ]
  • 15-(4-hydroxy-benzyl)-12-isopropyl-9-propyl-5,6,7,9,10,12,13,15,16,17,18,19-dodecahydro-7,10,13,16-tetraaza-benzocycloheptadecene-8,11,14-trione [ No CAS ]
  • 4
  • [ 918958-57-3 ]
  • 2-(benzothiazole-2-sulfonylamino)-3-(4-<i>tert</i>-butoxy-phenyl)-propionic acid [ No CAS ]
  • [ 22838-58-0 ]
  • [ 53308-95-5 ]
  • 15-(4-hydroxy-benzyl)-12-isopropyl-9-propyl-6,7,9,10,12,13,15,16,17,18,19,20-dodecahydro-5<i>H</i>-7,10,13,16-tetraaza-benzocyclooctadecene-8,11,14-trione [ No CAS ]
  • 5
  • [ 811865-57-3 ]
  • 2-(benzothiazole-2-sulfonylamino)-3-(4-<i>tert</i>-butoxy-phenyl)-propionic acid [ No CAS ]
  • [ 22838-58-0 ]
  • [ 53308-95-5 ]
  • 9-(4-hydroxy-benzyl)-6-isopropyl-3-propyl-1,4,7,10tetraaza-cyclopentadec-12-ene-2,5,8-trione [ No CAS ]
  • 6
  • 2-(benzothiazole-2-sulfonylamino)-3-(4-<i>tert</i>-butoxy-phenyl)-propionic acid [ No CAS ]
  • [ 811867-27-3 ]
  • [ 22838-58-0 ]
  • [ 53308-95-5 ]
  • 9-(4-hydroxy-benzyl)-12-isopropyl-15-propyl-6,7,8,9,11,12,14,15,17,18-decahydro-5-oxa-8,11,14,17-tetraaza-benzocyclooctadecene-10,13,16-trione [ No CAS ]
  • 7
  • 2-(benzothiazole-2-sulfonylamino)-3-(4-<i>tert</i>-butoxy-phenyl)-propionic acid [ No CAS ]
  • [ 811867-17-1 ]
  • [ 22838-58-0 ]
  • [ 53308-95-5 ]
  • [ 811865-29-9 ]
  • 8
  • 2-(benzothiazole-2-sulfonylamino)-3-(4-<i>tert</i>-butoxy-phenyl)-propionic acid [ No CAS ]
  • [ 22838-58-0 ]
  • [ 53308-95-5 ]
  • 2-{2-[2-amino-3-(4-hydroxy-phenyl)-propionylamino]-3-methyl-butyrylamino}-pentanoic acid amide [ No CAS ]
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