[ CAS No. 101555-63-9 ] {[proInfo.proName]}

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Quality Control of [ 101555-63-9 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 101555-63-9 ]

SDS Specification

Alternatived Products of [ 101555-63-9 ]

Product Details of [ 101555-63-9 ]

CAS No. :	101555-63-9	MDL No. :	MFCD00235899
Formula :	C₂₁H₂₁NO₄	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CKLAZLINARHOTG-LJQANCHMSA-N
M.W :	351.40	Pubchem ID :	6958378
Synonyms :		Chemical Name :	(R)-1-(((9H-Fluoren-9-yl)methoxy)carbonyl)piperidine-2-carboxylic acid

Calculated chemistry of [ 101555-63-9 ] Expand+

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.33
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	101.49
TPSA :	66.84 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.68
Log Po/w (XLOGP3) :	3.72
Log Po/w (WLOGP) :	3.49
Log Po/w (MLOGP) :	3.0
Log Po/w (SILICOS-IT) :	2.9
Consensus Log Po/w :	3.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.37
Solubility :	0.0149 mg/ml ; 0.0000423 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.82
Solubility :	0.00538 mg/ml ; 0.0000153 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.88
Solubility :	0.00466 mg/ml ; 0.0000133 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.75

Safety of [ 101555-63-9 ]

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 [ 101555-63-9 ]

* 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 [ 101555-63-9 ]

[ 101555-63-9 ] Synthesis Path-Downstream 1~10

1
[ 7622-23-3 ]
[ 101555-63-9 ]
[ 1316671-14-3 ]

Reference： [1]Journal of Organic Chemistry,2011,vol. 76,p. 6686 - 6693

2
[ 35661-60-0 ]
[ 118904-37-3 ]
[ 103478-62-2 ]
[ 101555-63-9 ]
[ 170642-27-0 ]
[ 150256-42-1 ]
H₂N-L-Leu-D-allo-Ile-Ant-L-Pip-L-MeLeu-D-Aba-OH [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2014,vol. 79,p. 7844 - 7853

3
(S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetic acid [ No CAS ]
[ 101555-63-9 ]
[ 170642-27-0 ]
(S)-N-((R)-1-amino-1-oxobutan-2-yl)-1-((S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl)piperidine-2-carboxamide [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2016,vol. 59,p. 2410 - 2422

4
(S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetic acid [ No CAS ]
[ 101555-63-9 ]
[ 111061-55-3 ]
(S)-N-((S)-1-amino-4-hydroxy-1-oxobutan-2-yl)-1-((S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl)piperidine-2-carboxamide [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2016,vol. 59,p. 2410 - 2422

5
C₂₂H₂₅NO₃ [ No CAS ]
[ 118904-37-3 ]
[ 35661-38-2 ]
[ 101555-63-9 ]
[ 77128-73-5 ]
[ 150256-42-1 ]
C₃₉H₅₆N₆O₇ [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2017,vol. 82,p. 11447 - 11463

6
Fmoc-Pro-NovaSyn TGT resin [ No CAS ]
[ 178924-05-5 ]
[ 29022-11-5 ]
[ 20839-79-6 ]
[ 71989-14-5 ]
[ 71989-23-6 ]
[ 66054-37-3 ]
[ 130674-54-3 ]
[ 101555-63-9 ]
[ 94744-50-0 ]
C₇₁H₁₂₀N₁₂O₂₀ [ No CAS ]