Home Cart 0 Sign in  

[ CAS No. 884880-39-1 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 884880-39-1
Chemical Structure| 884880-39-1
Structure of 884880-39-1 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 884880-39-1 ]

Related Doc. of [ 884880-39-1 ]

Alternatived Products of [ 884880-39-1 ]

Product Details of [ 884880-39-1 ]

CAS No. :884880-39-1 MDL No. :MFCD02682577
Formula : C20H21NO5 Boiling Point : -
Linear Structure Formula :- InChI Key :KIOMNBRJPAICIT-KRWDZBQOSA-N
M.W : 355.38 Pubchem ID :46737421
Synonyms :
Chemical Name :(R)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-3-hydroxy-3-methylbutanoic acid

Calculated chemistry of [ 884880-39-1 ]

Physicochemical Properties

Num. heavy atoms : 26
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.3
Num. rotatable bonds : 7
Num. H-bond acceptors : 5.0
Num. H-bond donors : 3.0
Molar Refractivity : 95.99
TPSA : 95.86 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.61 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.14
Log Po/w (XLOGP3) : 2.62
Log Po/w (WLOGP) : 2.75
Log Po/w (MLOGP) : 1.97
Log Po/w (SILICOS-IT) : 2.4
Consensus Log Po/w : 2.37

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.57
Solubility : 0.0949 mg/ml ; 0.000267 mol/l
Class : Soluble
Log S (Ali) : -4.28
Solubility : 0.0185 mg/ml ; 0.0000521 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.73
Solubility : 0.00663 mg/ml ; 0.0000187 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.6

Safety of [ 884880-39-1 ]

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 [ 884880-39-1 ]

* 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 [ 884880-39-1 ]
  • Downstream synthetic route of [ 884880-39-1 ]

[ 884880-39-1 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 82911-69-1 ]
  • [ 288159-40-0 ]
  • [ 884880-39-1 ]
YieldReaction ConditionsOperation in experiment
78%
Stage #1: With trifluoroacetic acid In dichloromethane
Stage #2: With sodium hydrogencarbonate In water; acetone
(R)-β-hydroxy-N-(Fmoc)valine was prepared from (R)-β-hydroxy-N-(Boc)valine (Dettwiler and Lubell, J. Org. Chem. 68:177-179, 2003) by removal of the Boc group (1:1 TFA(trifluoroacetic acid)/CH2Cl2), protection with Fmoc-OSu and NaHCO3 in aqueous acetone (Capatsanis et al. 1983), followed by purification by chromatography over silica gel (1:1:98 MeOH/HOAc/CHCl3) and lyophilization from aqueous acetonitrile (78percent yield).
Reference: [1] Patent: US2009/48161, 2009, A1, . Location in patent: Page/Page column 40
  • 2
  • [ 2280-48-0 ]
  • [ 28920-43-6 ]
  • [ 884880-39-1 ]
Reference: [1] Nature Chemistry, 2010, vol. 2, # 4, p. 280 - 285
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 884880-39-1 ]

Amino Acid Derivatives

Chemical Structure| 940301-35-9

[ 940301-35-9 ]

(2S,3R)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-3-hydroxy-4-methylpentanoic acid

Similarity: 0.96

Chemical Structure| 887707-95-1

[ 887707-95-1 ]

Boc-Thr(Fmoc-Val)-OH

Similarity: 0.95

Chemical Structure| 201481-37-0

[ 201481-37-0 ]

Fmoc-Allo-Thr(tBu)-OH

Similarity: 0.95

Chemical Structure| 138797-71-4

[ 138797-71-4 ]

(2R,3S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-3-(tert-butoxy)butanoic acid

Similarity: 0.95

Chemical Structure| 71989-35-0

[ 71989-35-0 ]

Fmoc-Thr(tBu)-OH

Similarity: 0.95