[ CAS No. 131545-63-6 ]

Name: 131545-63-6|(2R,3S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-3-(benzyloxy)butanoic acid|95%
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SKU: A210728
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Quality Control of [ 131545-63-6 ]

COA NMR CNMR HPLC LC-MS

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Alternatived Products of [ 131545-63-6 ]

Product Details of [ 131545-63-6 ]

CAS No. :	131545-63-6	MDL No. :	MFCD00237033
Formula :	C₂₆H₂₅NO₅	Boiling Point :	643.7°C at 760 mmHg
Linear Structure Formula :	-	InChI Key :	N/A
M.W :	431.48 g/mol	Pubchem ID :	51340488
Synonyms :

Calculated chemistry of of [ 131545-63-6 ]

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.23
Num. rotatable bonds :	10
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	120.36
TPSA :	84.86 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.51
Log Po/w (XLOGP3) :	4.47
Log Po/w (WLOGP) :	4.43
Log Po/w (MLOGP) :	3.02
Log Po/w (SILICOS-IT) :	4.22
Consensus Log Po/w :	3.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.09
Solubility :	0.00353 mg/ml ; 0.00000817 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.97
Solubility :	0.00046 mg/ml ; 0.00000107 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.51
Solubility :	0.0000132 mg/ml ; 0.0000000305 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.55

Safety of [ 131545-63-6 ]

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 [ 131545-63-6 ]

* 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 [ 131545-63-6 ]

[ 131545-63-6 ] Synthesis Path-Downstream 1~19

1
[ 63219-23-8 ]
[ 131545-63-6 ]
[ 131545-58-9 ]

Reference： [1]Journal of Medicinal Chemistry,1991,vol. 34,p. 1297 - 1301

2
[ 131545-63-6 ]
[(S)-1-((2R,3S)-2-Amino-3-benzyloxy-butyryl)-pyrrolidine-2-carbonyl]-methyl-amino}-acetic acid tert-butyl ester [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1991,vol. 34,p. 1297 - 1301

3
[ 131545-63-6 ]
[ 131545-59-0 ]

Reference： [1]Journal of Medicinal Chemistry,1991,vol. 34,p. 1297 - 1301

4
[ 131545-63-6 ]
[ 131545-61-4 ]

Reference： [1]Journal of Medicinal Chemistry,1991,vol. 34,p. 1297 - 1301

5
[ 131545-63-6 ]
(S)-2-(Carboxy-methyl-amino)-3-methyl-butyric acid (1R,2S)-2-{(1R,2S)-2-benzyloxy-1-[(S)-2-(carboxymethyl-methyl-carbamoyl)-pyrrolidine-1-carbonyl]-propylcarbamoyl}-2-(3-benzyloxy-4-methyl-2-nitro-benzoylamino)-1-methyl-ethyl ester [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1991,vol. 34,p. 1297 - 1301

6
[ 131545-63-6 ]
[ 131545-60-3 ]

Reference： [1]Journal of Medicinal Chemistry,1991,vol. 34,p. 1297 - 1301

7
[ 2637-34-5 ]
[ 131545-63-6 ]
C₃₁H₂₈N₂O₄S [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2009,vol. 52,p. 6126 - 6141

8
[ 131545-63-6 ]
[ 1189357-55-8 ]

Yield	Reaction Conditions	Operation in experiment
81%		A solution of Fmoc-D-Thr(OBzl) (5.0 mmol), DCC (6.0 mmol) and 2-mercaptopyridine (5.5 mmol) in 100 mL of EtOAc was stirred for 3 h. The white precipitate was filtered off and the filtrate was concentrated under vacuum. It was then diluted with 50 mL of THF and the solution was added slowly to a suspension of NaBH4 (10.0 mmol) in 20 mL of THF and 10 mL of water at 0 0C. After 30 min, the reaction was quenched by slow addition of ice-cold 5% HCl (aq) (50 mL) and extracted with ether (3 x 150 mL). The combined organic layers were washed with aqueous 10% NaHCO3 (3 x 40 mL), water (2 x 50 mL), and brine (1 x 40 mL). After drying (Na2SO4) and concentration under vacuum the crude residue was purified either by recrystallization from hexane-ether or silica gel column chromatography. Yield: 1.74 g (81%). 1H NMR (CDCl3, 300 MHz) delta 1.22 (d, J = 12 Hz, 3H), 2.65 (m, IH), 3.7 (m, 2H), 3.83 (m, IH), 4.2 (t, J = 6.6 Hz, IH), 4.35- 4.45 (m, 3H), 4.61 (d, J= 11.4, IH), 5.32 (m, IH), 7.28-7.4 (m, 9H), 7.58 (d, J= 7.2 Hz, 2H), 7.73 (d, J = 7.2 Hz, 2H). 13C NMR (CDCl3, 75 MHz) delta 16.2, 47.3, 56.7, 63.9, 66.9, 70.9, 74.4, 120.0, 125.1, 127.1, 127.7, 127.9, 128.0, 128.6, 138.0, 141.4, 144.0. HRMS (M+H) Calc'd: 418.2018; Found: 418.1696.

Reference： [1]Patent: WO2010/118309,2010,A2 .Location in patent: Page/Page column 51-52

9
[ 131545-63-6 ]
tert-butyl 2-((S)-2-((1R,2S)-1-(((9H-fluoren-9-yl)methoxy)carbonyl)amino-2-(benzyloxy)propyl)-4,5-dihydrooxazol-4-yl)acetate [ No CAS ]

Reference： [1]Organic Letters,2015,vol. 17,p. 632 - 635

10
[ 131545-63-6 ]
tert-butyl 2-((S)-2-((1R,2S)-1-amino-2-(benzyloxy)propyl)-4,5-dihydrooxazol-4-yl)acetate [ No CAS ]

Reference： [1]Organic Letters,2015,vol. 17,p. 632 - 635

11
[ 131545-63-6 ]
[ 440321-02-8 ]
C₃₄H₄₀N₂O₇ [ No CAS ]

Reference： [1]Organic Letters,2015,vol. 17,p. 632 - 635

12
[ 98946-18-0 ]
[ 131545-63-6 ]
tert-butyl N-(((9H-fluoren-9-yl)methoxy)carbonyl)-O-benzyl-D-threoninate [ No CAS ]