[ CAS No. 57521-85-4 ] {[proInfo.proName]}

Name: 57521-85-4|(R)-2-((tert-Butoxycarbonyl)amino)pentanoic acid|95%
Brand: Ambeed
SKU: A127935
Price: 9.0 USD
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Quality Control of [ 57521-85-4 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 57521-85-4 ]

SDS Specification

Alternatived Products of [ 57521-85-4 ]

Product Details of [ 57521-85-4 ]

CAS No. :	57521-85-4	MDL No. :	MFCD00155638
Formula :	C₁₀H₁₉NO₄	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	INWOAUUPYIXDHN-SSDOTTSWSA-N
M.W :	217.26	Pubchem ID :	6995000
Synonyms :

Calculated chemistry of [ 57521-85-4 ]

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	56.47
TPSA :	75.63 Å²

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) :	-6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.13
Log Po/w (XLOGP3) :	1.81
Log Po/w (WLOGP) :	1.76
Log Po/w (MLOGP) :	1.13
Log Po/w (SILICOS-IT) :	0.65
Consensus Log Po/w :	1.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.87
Solubility :	2.96 mg/ml ; 0.0136 mol/l
Class :	Very soluble
Log S (Ali) :	-3.02
Solubility :	0.209 mg/ml ; 0.00096 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.46
Solubility :	7.57 mg/ml ; 0.0348 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.69

Safety of [ 57521-85-4 ]

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 [ 57521-85-4 ]

* 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 [ 57521-85-4 ]
Downstream synthetic route of [ 57521-85-4 ]

[ 57521-85-4 ] Synthesis Path-Upstream 1~20

1
[ 2013-12-9 ]
[ 24424-99-5 ]
[ 57521-85-4 ]

Yield	Reaction Conditions	Operation in experiment
4 g	With sodium carbonate In tetrahydrofuran; water at 20℃;	Description 101(R)-2-((tert-butoxycarbonyl)amino)pentanoic acid (DiOl)HONAOTo a mixture of (R)-2-aminopentanoic acid (2.343 g) and Na2CO3 (2.120 g) in water (60.00 mL) was added dropwise a solution of Boc2O (4.88 mL) in THF (20 mL). The mixture was stirred at RT overnight. The mixture was washed with ether (2x20 mL), and the water phase was adjusted to pH = 3 with K}{S04 solution and then extracted with EtOAc (2x30 mL). The combined organic was dried and evaporated to afford the title compound (4 g) as sticky oil. MS (ESI): C10H19N04 requires217; found 216 [M..H].

Reference： [1] Patent: US5206235, 1993, A,
[2] Patent: WO2015/180612, 2015, A1, . Location in patent: Page/Page column 70

2
[ 154079-55-7 ]
[ 57521-85-4 ]

Reference： [1] Tetrahedron Letters, 1993, vol. 34, # 48, p. 7781 - 7784

3
[ 24424-99-5 ]
[ 57521-85-4 ]

Reference： [1] Tetrahedron, 1996, vol. 52, # 34, p. 11215 - 11238
[2] Tetrahedron Letters, 1993, vol. 34, # 48, p. 7781 - 7784
[3] Tetrahedron Letters, 1993, vol. 34, # 48, p. 7781 - 7784

4
[ 138611-25-3 ]
[ 57521-85-4 ]

Reference： [1] Tetrahedron Letters, 1993, vol. 34, # 48, p. 7781 - 7784
[2] Tetrahedron Letters, 1993, vol. 34, # 48, p. 7781 - 7784

5
[ 116611-55-3 ]
[ 57521-85-4 ]

Reference： [1] Tetrahedron Letters, 1987, vol. 28, # 48, p. 6069 - 6072

6
[ 182495-27-8 ]
[ 57521-85-4 ]

Reference： [1] Tetrahedron, 1996, vol. 52, # 34, p. 11215 - 11238

7
[ 173065-20-8 ]
[ 57521-85-4 ]

Reference： [1] Tetrahedron, 1996, vol. 52, # 34, p. 11215 - 11238

8
[ 182495-17-6 ]
[ 57521-85-4 ]

Reference： [1] Tetrahedron, 1996, vol. 52, # 34, p. 11215 - 11238

9
[ 138665-25-5 ]
[ 57521-85-4 ]

Reference： [1] Tetrahedron Letters, 1993, vol. 34, # 48, p. 7781 - 7784

10
[ 2766-43-0 ]
[ 57521-85-4 ]

Reference： [1] Tetrahedron Letters, 1987, vol. 28, # 48, p. 6069 - 6072

11
[ 116611-49-5 ]
[ 57521-85-4 ]

Reference： [1] Tetrahedron Letters, 1987, vol. 28, # 48, p. 6069 - 6072

12
[ 116696-85-6 ]
[ 57521-85-4 ]

Reference： [1] Tetrahedron Letters, 1987, vol. 28, # 48, p. 6069 - 6072

13
[ 116611-46-2 ]
[ 57521-85-4 ]

Reference： [1] Tetrahedron Letters, 1987, vol. 28, # 48, p. 6069 - 6072

14
[ 116611-63-3 ]
[ 57521-85-4 ]

Reference： [1] Tetrahedron Letters, 1987, vol. 28, # 48, p. 6069 - 6072

15
[ 116611-48-4 ]
[ 57521-85-4 ]

Reference： [1] Tetrahedron Letters, 1987, vol. 28, # 48, p. 6069 - 6072

16
[ 116611-47-3 ]
[ 57521-85-4 ]

Reference： [1] Tetrahedron Letters, 1987, vol. 28, # 48, p. 6069 - 6072

17
[ 116611-50-8 ]
[ 57521-85-4 ]

Reference： [1] Tetrahedron Letters, 1987, vol. 28, # 48, p. 6069 - 6072

18
[ 116611-61-1 ]
[ 57521-85-4 ]

Reference： [1] Tetrahedron Letters, 1987, vol. 28, # 48, p. 6069 - 6072

19
[ 116611-52-0 ]
[ 57521-85-4 ]

Reference： [1] Tetrahedron Letters, 1987, vol. 28, # 48, p. 6069 - 6072

20
[ 24424-99-5 ]
[ 138611-25-3 ]
[ 57521-85-4 ]

Reference： [1] Tetrahedron Letters, 1993, vol. 34, # 48, p. 7781 - 7784

[ 57521-85-4 ] Synthesis Path-Downstream 1~87

1
[ 24424-99-5 ]
[ 138611-25-3 ]
[ 57521-85-4 ]

Reference： [1]Tetrahedron Letters,1993,vol. 34,p. 7781 - 7784

2
[ 116611-55-3 ]
[ 57521-85-4 ]

Reference： [1]Tetrahedron Letters,1987,vol. 28,p. 6069 - 6072

3
[ 154079-55-7 ]
[ 57521-85-4 ]

Reference： [1]Tetrahedron Letters,1993,vol. 34,p. 7781 - 7784

4
[ 67-56-1 ]
[ 57521-85-4 ]
[ 116611-58-6 ]

Reference： [1]Tetrahedron,1996,vol. 52,p. 11215 - 11238

5
[ 182495-27-8 ]
[ 57521-85-4 ]

Reference： [1]Tetrahedron,1996,vol. 52,p. 11215 - 11238

6
[ 57521-85-4 ]
[ 41324-66-7 ]
[ 177659-59-5 ]

Reference： [1]Tetrahedron,1996,vol. 52,p. 6173 - 6186

7
[ 103-82-2 ]
[ 35661-40-6 ]
[ 100-39-0 ]
[ 57521-85-4 ]
N¹-benzyl-N²-(2-phenethylamino-3-phenyl-propyl)-pentane-1,2-diamine [ No CAS ]

Reference： [1]Tetrahedron,1999,vol. 55,p. 335 - 344

8
[ 103-82-2 ]
[ 35661-40-6 ]
[ 57521-85-4 ]
[ 74-88-4 ]
N¹-methyl-N²-(2-phenethylamino-3-phenyl-propyl)-pentane-1,2-diamine [ No CAS ]

Reference： [1]Tetrahedron,1999,vol. 55,p. 335 - 344

9
[ 5781-53-3 ]
[ 6628-86-0 ]
[ 57521-85-4 ]
2-(7-chloro-2,3-dioxo-1,2,3,5-tetrahydro-benzo[e][1,4]diazepin-4-yl)-pentanoic acid amide [ No CAS ]

Reference： [1]Tetrahedron Letters,2001,vol. 42,p. 5141 - 5143

10
[ 57521-85-4 ]
[ 438056-69-0 ]
{1-[4-(3-oxo-morpholin-4-yl)-phenylcarbamoyl]-butyl}-carbamic acid tert-butyl ester [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2004,vol. 14,p. 5817 - 5822

11
[ 57521-85-4 ]
[ 482308-10-1 ]
{1-[3-methyl-4-(3-oxo-morpholin-4-yl)-phenylcarbamoyl]-butyl}-carbamic acid tert-butyl ester [ No CAS ]