[ CAS No. 193887-44-4 ] {[proInfo.proName]}

Name: 193887-44-4|Fmoc-L-β-HoLeu-OH|98%
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Quality Control of [ 193887-44-4 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 193887-44-4 ]

SDS Specification

Alternatived Products of [ 193887-44-4 ]

Product Details of [ 193887-44-4 ]

CAS No. :	193887-44-4	MDL No. :	MFCD01863059
Formula :	C₂₂H₂₅NO₄	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YLVSABQQLLRFIJ-HNNXBMFYSA-N
M.W :	367.44	Pubchem ID :	2761527
Synonyms :	Fmoc-β-HoLeu-OH	Chemical Name :	Fmoc-L-β-HoLeu-OH

Calculated chemistry of [ 193887-44-4 ]

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.36
Num. rotatable bonds :	9
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	104.4
TPSA :	75.63 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.6
Log Po/w (XLOGP3) :	4.31
Log Po/w (WLOGP) :	4.41
Log Po/w (MLOGP) :	3.22
Log Po/w (SILICOS-IT) :	3.96
Consensus Log Po/w :	3.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.57
Solubility :	0.00993 mg/ml ; 0.000027 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.61
Solubility :	0.000898 mg/ml ; 0.00000244 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.1
Solubility :	0.000289 mg/ml ; 0.000000787 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.99

Safety of [ 193887-44-4 ]

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 [ 193887-44-4 ]

* 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 [ 193887-44-4 ]
Downstream synthetic route of [ 193887-44-4 ]

[ 193887-44-4 ] Synthesis Path-Upstream 1~5

1
[ 193954-24-4 ]
[ 193887-44-4 ]

Reference： [1] Synthetic Communications, 2005, vol. 35, # 21, p. 2789 - 2794
[2] Journal of the Chemical Society - Perkin Transactions 1, 1997, # 13, p. 1969 - 1971
[3] Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 1999, vol. 38, # 4, p. 418 - 423
[4] Helvetica Chimica Acta, 1998, vol. 81, # 2, p. 187 - 206
[5] Synthesis, 1998, # 6, p. 837 - 841

2
[ 186581-53-3 ]
[ 35661-60-0 ]
[ 193887-44-4 ]

Reference： [1] Chemical communications (Cambridge, England), 2001, # 22, p. 2330 - 2331

3
[ 35661-60-0 ]
[ 193887-44-4 ]

Reference： [1] Helvetica Chimica Acta, 1998, vol. 81, # 2, p. 187 - 206
[2] Synthesis, 1998, # 6, p. 837 - 841

4
[ 1001439-29-7 ]
[ 193887-44-4 ]

Reference： [1] Synthesis, 1998, # 6, p. 837 - 841

5
[ 103321-59-1 ]
[ 193887-44-4 ]

Reference： [1] Journal of the Chemical Society - Perkin Transactions 1, 1997, # 13, p. 1969 - 1971

[ 193887-44-4 ] Synthesis Path-Downstream 1~88

1
[ 172695-33-9 ]
[ 193954-26-6 ]
[ 193887-44-4 ]
[ 193954-28-8 ]
(R)-β³-homovalyl-(S)-β³-homoalanyl-(S)-β³-homoleucyl-(S)-β³-homophenylalanyl-(R)-β³-homovalyl-(S)-β³-homoalanyl-(S)-β³-homoleucine [ No CAS ]

Reference： [1]Helvetica Chimica Acta,1998,vol. 81,p. 187 - 206

2
[ 172695-33-9 ]
[ 193887-44-4 ]
[ 201864-71-3 ]
[ 209252-16-4 ]
(R)-β³-homovalyl-(R)-β³-homoalanyl-(S)-β³-homoleucyl-(R)-β³-homophenylalanyl-(R)-β³-homovalyl-(R)-β³-homoalanyl-(S)-β³-homoleucine [ No CAS ]

Reference： [1]Helvetica Chimica Acta,1998,vol. 81,p. 187 - 206

3
[ 172695-33-9 ]
[ 76-05-1 ]
[ 187089-29-8 ]
[ 193954-26-6 ]
[ 193887-44-4 ]
(S)-3-[(S)-3-((R)-3-{(S)-2-[(S)-3-((R)-3-Amino-4-methyl-pentanoylamino)-butyrylamino]-4-methyl-pentane-1-sulfonylamino}-4-methyl-pentanoylamino)-butyrylamino]-5-methyl-hexanoic acid amide; compound with trifluoro-acetic acid [ No CAS ]

Reference： [1]Helvetica Chimica Acta,2002,vol. 85,p. 4230 - 4243

4
[ 172695-33-9 ]
[ 76-05-1 ]
[ 193954-26-6 ]
[ 193887-44-4 ]
[ 217633-70-0 ]
C₅₁H₉₇N₉O₁₀S*C₂HF₃O₂ [ No CAS ]

Reference： [1]Helvetica Chimica Acta,2002,vol. 85,p. 4230 - 4243

5
[ 172695-33-9 ]
[ 76-05-1 ]
[ 193954-26-6 ]
[ 193887-44-4 ]
[ 311330-41-3 ]
C₅₀H₉₆N₁₀O₁₀S*C₂HF₃O₂ [ No CAS ]

Reference： [1]Helvetica Chimica Acta,2002,vol. 85,p. 4230 - 4243

6
[ 172695-33-9 ]
[ 76-05-1 ]
[ 193954-26-6 ]
[ 193887-44-4 ]
H-(S)-β³-HVal-(S)-β³-HAla-(S)-β³-Hleu-(S)-β³-HVal-(S)-β³-HAla-(S)-β³-HLeu-NH2 * trifluoroacetic acid [ No CAS ]

Reference： [1]Helvetica Chimica Acta,2002,vol. 85,p. 4230 - 4243

7
[ 172695-33-9 ]
[ 76-05-1 ]
[ 193954-26-6 ]
[ 193887-44-4 ]
H-(S)-β³-HVal-(S)-β³-HAla-(S)-β³-HLeu-(S)-β³-HVal-(S)-β³-HAla-(S)-β³-HLeu-(S)-β³-HVal(S)-β³-HAla-(S)-β³-HLeu-NH2 * trifluoroacetic acid [ No CAS ]

Reference： [1]Helvetica Chimica Acta,2002,vol. 85,p. 4230 - 4243

8
[ 76-05-1 ]
[ 193954-26-6 ]
[ 193887-44-4 ]
[ 193693-60-6 ]
Fmoc-β³-HGln-OH [ No CAS ]
Fmoc-β³-HIle-OHFmoc-β³-HLys(Boc)-OH [ No CAS ]
H2N-β³-HCys-β³-HAsp-β³-HTyr-β³-HIle-β³-HLys-β³-HGln-β³-HLeu-β³-HAla-β³-HSer-β³-HPhe-β³-HPro-OH trifluoroacetate [ No CAS ]

Reference： [1]Helvetica Chimica Acta,2002,vol. 85,p. 1812 - 1826

9
[ 172695-33-9 ]
[ 76-05-1 ]
[ 193954-26-6 ]
[ 193887-44-4 ]
[ 193954-28-8 ]
Fmoc-β³-HLys(Boc)-OHFmoc-protected-β³-HSer [ No CAS ]
H2N-β³-HAla-β³-HThr-β³-HLys-β³-HVal-β³-HPhe-β³-HSer-β³-HLeu-β³-HPhe-β³-HLys-β³-HAla-S-ethylpropanoate trifluoroacetate [ No CAS ]

Reference： [1]Helvetica Chimica Acta,2002,vol. 85,p. 1812 - 1826

10
[ 193887-44-4 ]
[ 203854-49-3 ]
[ 219967-68-7 ]
[ 312965-07-4 ]
Fmoc-β³-hTrp(Boc)-OH [ No CAS ]
Fmoc-β³-hPhe-OH [ No CAS ]
C₆₈H₁₀₄N₁₂O₁₂ [ No CAS ]
C₆₇H₁₀₂N₁₂O₁₄ [ No CAS ]
C₆₈H₁₀₁N₁₁O₁₄ [ No CAS ]
C₇₄H₁₁₃N₁₃O₁₅ [ No CAS ]

Reference： [1]Organic Letters,2005,vol. 7,p. 1517 - 1520

11
[ 193887-44-4 ]
[ 203854-49-3 ]
[ 219967-68-7 ]
[ 312965-07-4 ]
Fmoc-β³-hTrp(Boc)-OH [ No CAS ]
Fmoc-β³-hPhe-OH [ No CAS ]
C₆₈H₁₀₄N₁₂O₁₂ [ No CAS ]
C₆₇H₁₀₂N₁₂O₁₄ [ No CAS ]
C₇₄H₁₁₃N₁₃O₁₅ [ No CAS ]

Reference： [1]Organic Letters,2005,vol. 7,p. 1517 - 1520

12
[ 193887-44-4 ]
[ 203854-49-3 ]
[ 219967-68-7 ]
[ 312965-07-4 ]
Fmoc-β³-hTrp(Boc)-OHFmoc-β³-hPhe-OH [ No CAS ]
C₇₄H₁₁₃N₁₃O₁₅ [ No CAS ]

Reference： [1]Organic Letters,2005,vol. 7,p. 1517 - 1520

13
[ 35737-10-1 ]
[ 108-24-7 ]
[ 193887-44-4 ]
[ 346610-79-5 ]
[ 359586-64-4 ]
C₆₆H₁₁₆N₁₆O₁₂ [ No CAS ]