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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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Product Details of [ 22838-58-0 ]

CAS No. :22838-58-0 MDL No. :MFCD00038282
Formula : C10H19NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :SZXBQTSZISFIAO-SSDOTTSWSA-N
M.W : 217.26 Pubchem ID :637605
Synonyms :
tert-Butoxycarbonyl-D-valine;N-tert-Butyloxycarbonyl-D-valine;NSC 334316

Calculated chemistry of [ 22838-58-0 ]

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.

  • Upstream synthesis route of [ 22838-58-0 ]
  • Downstream synthetic route of [ 22838-58-0 ]

[ 22838-58-0 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 22838-58-0 ]
  • [ 109838-85-9 ]
Reference: [1] Organic Process Research and Development, 2005, vol. 9, # 2, p. 185 - 187
  • 2
  • [ 22838-58-0 ]
  • [ 110117-71-0 ]
Reference: [1] Synlett, 1999, # 7, p. 1139 - 1141
  • 3
  • [ 22838-58-0 ]
  • [ 143673-66-9 ]
Reference: [1] Synlett, 1999, # 7, p. 1139 - 1141
[2] Organic Process Research and Development, 2005, vol. 9, # 2, p. 185 - 187
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