[ CAS No. 5616-81-9 ] {[proInfo.proName]}

Name: 5616-81-9|tert-Butyl 2-(methylamino)acetate|98%
Brand: Ambeed
SKU: A638168
Rating: 91 (30 reviews)

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Cat. No.: {[proInfo.prAm]}

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Accessible (Haz class 3, 4, 5 or 8), Domestic	USD 100+
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Quality Control of [ 5616-81-9 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 5616-81-9 ]

Product Details of [ 5616-81-9 ]

CAS No. :	5616-81-9	MDL No. :	MFCD05864597
Formula :	C₇H₁₅NO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	145.20	Pubchem ID :	-
Synonyms :

Calculated chemistry of [ 5616-81-9 ]

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	39.89
TPSA :	38.33 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.17
Log Po/w (XLOGP3) :	0.7
Log Po/w (WLOGP) :	0.55
Log Po/w (MLOGP) :	0.75
Log Po/w (SILICOS-IT) :	0.48
Consensus Log Po/w :	0.93

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.92
Solubility :	17.6 mg/ml ; 0.121 mol/l
Class :	Very soluble
Log S (Ali) :	-1.08
Solubility :	12.0 mg/ml ; 0.0827 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.6
Solubility :	3.64 mg/ml ; 0.0251 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.33

Safety of [ 5616-81-9 ]

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P261-P305+P351+P338	UN#:	1993
Hazard Statements:	H225-H315-H319-H335	Packing Group:	Ⅱ
GHS Pictogram:

Application In Synthesis of [ 5616-81-9 ]

* 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 [ 5616-81-9 ]

[ 5616-81-9 ] Synthesis Path-Downstream 1~88

1
[ 5616-81-9 ]
[ 1886-67-5 ]
[ 71766-73-9 ]

Reference： [1]Journal of Organic Chemistry,1979,vol. 44,p. 4536 - 4543

2
[ 101644-79-5 ]
[ 5616-81-9 ]

Yield	Reaction Conditions	Operation in experiment
	palladium; In ethanol;	(b) Sarcosine, 1,1-dimethylethyl ester N-[(Phenylmethoxy)carbonyl]-sarcosine,1,1-dimethylethyl ester (68 g., 238 mmole) is taken into absolute ethanol (500 ml.) and stirred under hydrogen in the presence of 10% palladium on carbon catalyst (6.6 g.) overnight at room temperature. The reaction mixture is then filtered to remove the catalyst and concentrated in vacuo to remove the ethanol and give 20.6 g. of sarcosine,1,1-dimethylethyl ester as an oil.

Reference： [1]Journal of Medicinal Chemistry,1997,vol. 40,p. 1495 - 1510
[2]Molecules,2020,vol. 25
[3]Canadian Journal of Chemistry,1966,vol. 44,p. 799 - 806
[4]Journal of the American Chemical Society,1994,vol. 116,p. 2243 - 2253
[5]Tetrahedron,2000,vol. 56,p. 9949 - 9955
[6]Patent: US4604402,1986,A

3
[ 107-59-5 ]
[ 74-89-5 ]
[ 5616-81-9 ]

Yield	Reaction Conditions	Operation in experiment
7%	With potassium iodide; In water; at 20℃; for 24h;	A mixture of tert-butyl chloroacetate (30 ml, 0.21 mol), KI (34.9 g, 0.21 mol), and 40% aqueous MeNH2 (1 l) was stirred at room temperature for 1 day. The reaction mixture was then extracted with CH2Cl2 (3×100 ml), the extract washed with2, dried over Na2SO4, filtered, and concentrated on a rotary evaporator. The residue was distilled in vacuo. Yield 2.3 g (7%), colorless liquid.

Reference： [1]Tetrahedron Letters,2003,vol. 44,p. 1663 - 1666
[2]Chemistry of Heterocyclic Compounds,2015,vol. 51,p. 269 - 274
Khim. Geterotsikl. Soedin.,2015,vol. 51,p. 269 - 274,6
[3]Chemical and pharmaceutical bulletin,1978,vol. 26,p. 2224 - 2232

4
[ 107-97-1 ]
[ 115-11-7 ]
[ 5616-81-9 ]

Reference： [1]Journal of the American Chemical Society,1978,vol. 100,p. 4225 - 4236

5
[ 5616-81-9 ]
[ 87-13-8 ]
[ 68304-70-1 ]

Reference： [1]Chemical and pharmaceutical bulletin,1978,vol. 26,p. 2224 - 2232

6
[ 5616-81-9 ]
[ 4801-27-8 ]
[ 72978-29-1 ]

Reference： [1]Liebigs Annalen der Chemie,1979,p. 1908 - 1914

7
[ 623-43-8 ]
[ 5616-81-9 ]
(2S,3R)-1,3-Dimethyl-5-oxo-pyrrolidine-2-carboxylic acid tert-butyl ester [ No CAS ]
(2S,3S)-1,3-Dimethyl-5-oxo-pyrrolidine-2-carboxylic acid tert-butyl ester [ No CAS ]

Reference： [1]Chemistry Letters,1992,p. 1801 - 1804

8
[ 1117-71-1 ]
[ 5616-81-9 ]
(1S,2S)-2-((S)-tert-Butoxycarbonyl-methylamino-methyl)-cyclopropanecarboxylic acid methyl ester [ No CAS ]

Reference： [1]Chemistry Letters,1992,p. 1801 - 1804

9
[ 5616-81-9 ]
[ 42918-86-5 ]
[ 117194-57-7 ]

Reference： [1]Tetrahedron,1988,vol. 44,p. 1685 - 1690
[2]Tetrahedron,1988,vol. 44,p. 1763 - 1772

10
[ 5616-81-9 ]
Acetic acid (6R,7S)-2-isobutoxycarbonyloxycarbonyl-7-methoxy-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-en-3-ylmethyl ester [ No CAS ]
[ 128472-79-7 ]

Reference： [1]Journal of Medicinal Chemistry,1990,vol. 33,p. 2522 - 2528

11
[ 5616-81-9 ]
[ 82414-77-5 ]
[ 84569-77-7 ]

Reference： [1]Liebigs Annalen der Chemie,1982,p. 2068 - 2078

12
[ 5616-81-9 ]
[ 120980-87-2 ]
[ 136088-70-5 ]

Reference： [1]Journal of Organic Chemistry,1991,vol. 56,p. 6683 - 6697

13
[ 5616-81-9 ]
(6R,7S)-3-Acetoxymethyl-7-methoxy-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid 2,5-dioxo-pyrrolidin-1-yl ester [ No CAS ]
[ 128472-79-7 ]
[ 128472-78-6 ]

Reference： [1]Journal of Medicinal Chemistry,1992,vol. 35,p. 3731 - 3744

14
[ 5616-81-9 ]
(6R,7S)-3-Acetoxymethyl-7-methoxy-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid 2,5-dioxo-pyrrolidin-1-yl ester [ No CAS ]
[ 116536-12-0 ]

Reference： [1]Journal of Medicinal Chemistry,1992,vol. 35,p. 3731 - 3744

15
[ 5616-81-9 ]
(6R,7S)-3-Acetoxymethyl-7-ethyl-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid benzotriazol-1-yl ester [ No CAS ]
[((6R,7S)-3-Acetoxymethyl-7-ethyl-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-3-ene-2-carbonyl)-methyl-amino]-acetic acid tert-butyl ester [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1992,vol. 35,p. 3731 - 3744

16
[ 5616-81-9 ]
(6R,7S)-3-Acetoxymethyl-7-methoxy-4-methyl-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid 2,5-dioxo-pyrrolidin-1-yl ester [ No CAS ]
[((6R,7S)-3-Acetoxymethyl-7-methoxy-4-methyl-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-3-ene-2-carbonyl)-methyl-amino]-acetic acid tert-butyl ester [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1992,vol. 35,p. 3731 - 3744

17
[ 5616-81-9 ]
(6R,7S)-3-Acetoxymethyl-7-methoxy-4-methyl-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid benzotriazol-1-yl ester [ No CAS ]
[((6R,7S)-3-Acetoxymethyl-7-methoxy-4-methyl-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-3-ene-2-carbonyl)-methyl-amino]-acetic acid tert-butyl ester [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1992,vol. 35,p. 3731 - 3744

18
[ 5616-81-9 ]
[ 103-26-4 ]
(2S,3R)-1-Methyl-5-oxo-3-phenyl-pyrrolidine-2-carboxylic acid tert-butyl ester [ No CAS ]

Reference： [1]Chemistry Letters,1992,p. 1801 - 1804

19
[ 5616-81-9 ]
[ 333-20-0 ]
[ 98-88-4 ]
[ 87544-37-4 ]

Reference： [1]Acta Chimica Hungarica,1983,vol. 112,p. 323 - 334

20
[ 5616-81-9 ]
[ 1148-11-4 ]
[ 5616-82-0 ]

Reference： [1]Journal of the American Chemical Society,1994,vol. 116,p. 2243 - 2253
[2]Journal of the American Chemical Society,1994,vol. 116,p. 7971 - 7982

21
[ 5616-81-9 ]
(S)-5-Acetoxy-2-benzyloxycarbonylamino-4-oxo-pentanoic acid [ No CAS ]
[((S)-5-Acetoxy-2-benzyloxycarbonylamino-4-oxo-pentanoyl)-methyl-amino]-acetic acid tert-butyl ester [ No CAS ]

Reference： [1]Heterocycles,1994,vol. 37,p. 1451 - 1454

22
[ 5292-43-3 ]
[ 74-89-5 ]
[ 5616-81-9 ]

Reference： [1]Organic Preparations and Procedures International,1994,vol. 26,p. 608 - 610
[2]Tetrahedron,2007,vol. 63,p. 337 - 346
[3]Tetrahedron Letters,1995,vol. 36,p. 3635 - 3638
[4]Carbohydrate Research,1997,vol. 298,p. 173 - 179

24
[ 5616-81-9 ]
[ 169309-14-2 ]
[1-(3,5-Dimethoxy-phenyl)-2-oxo-2-phenyl-ethoxycarbonyl]-methyl-amino}-acetic acid tert-butyl ester [ No CAS ]

Reference： [1]Tetrahedron,1997,vol. 53,p. 3917 - 3932

25
[ 5616-81-9 ]
(S)-2-Benzyloxycarbonylamino-5-isobutoxycarbonyloxy-5-oxo-pentanoic acid tert-butyl ester [ No CAS ]
[ 158804-98-9 ]

Reference： [1]Journal of Medicinal Chemistry,1997,vol. 40,p. 1495 - 1510

26
[ 5616-81-9 ]
[ 71989-31-6 ]
[ 327187-73-5 ]

Reference： [1]Tetrahedron,2000,vol. 56,p. 9949 - 9955

27
[ 5616-81-9 ]
[ 107128-82-5 ]
tert-Butyl (2RS,4SR,9RS)-1-methyl-7-(propane-1,3-diyldithio)octahydroindole-2-carboxylate [ No CAS ]

Reference： [1]Journal of the Chemical Society. Perkin Transactions 1 (2001),2001,p. 1758 - 1763

28
[ 5616-81-9 ]
C₇H₁₄N₂O₃ [ No CAS ]

Reference： [1]Tetrahedron Letters,2003,vol. 44,p. 1663 - 1666

29
[ 5616-81-9 ]
3,4-Dihydro-1H-isoquinoline-2-carboxylic acid (3R,5S)-5-{1-[ethoxycarbonyl-(tetrahydro-pyran-2-yloxy)-methyl]-butylcarbamoyl}-1-((R)-3-methyl-2-{(R)-3-methyl-2-[(pyrazine-2-carbonyl)-amino]-butyrylamino}-butyryl)-pyrrolidin-3-yl ester [ No CAS ]
3,4-dihydro-1H-isoquinoline-2-carboxylic acid 5-{1-[(tert-butoxycarbonylmethyl-methyl-carbamoyl)-(tetrahydro-pyran-2-yloxy)-methyl]-butylcarbamoyl}-1-(3-methyl-2-{3-methyl-2-[(pyrazine-2-carbonyl)-amino]-butyrylamino}-butyryl)-pyrrolidin-3-yl ester [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2004,vol. 14,p. 1441 - 1446

30
[ 5616-81-9 ]
[ 690662-84-1 ]
{methyl-[4-(6-methyl-[1,3,6,2]dioxazaborocan-2-yl)-benzenesulfonyl]-amino}-acetic acid tert-butyl ester [ No CAS ]

Reference： [1]Synlett,2004,p. 892 - 894

31
[ 5616-81-9 ]
[ 433726-49-9 ]
[methyl-(6-oxo-6,7,8,9-tetrahydro-2,7,9a-triaza-benzo[cd]azulen-1-ylmethyl)-amino]-acetic acid tert-butyl ester [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry,2003,vol. 11,p. 3695 - 3707

32
[ 5616-81-9 ]
(polystyrene resin)-p-C₆H₄-P(Ph)2=C=C=O [ No CAS ]
[ 849770-27-0 ]

Reference： [1]Tetrahedron,2005,vol. 61,p. 2301 - 2307

33
[ 876291-65-5 ]
[ 5616-81-9 ]
[2-(5-chloro-1,3-dioxo-2-phenyl-indan-2-yl)-ethyl]-methyl-amino}-acetic acid tert-butyl ester [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2006,vol. 16,p. 1388 - 1391

34
[ 876291-64-4 ]
[ 5616-81-9 ]
[2-(4-fluoro-1,3-dioxo-2-phenyl-indan-2-yl)-ethyl]-methyl-amino}-acetic acid tert-butyl ester [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2006,vol. 16,p. 1388 - 1391

35
[ 876291-66-6 ]
[ 5616-81-9 ]
[2-(5,6-dichloro-1,3-dioxo-2-phenyl-indan-2-yl)-ethyl]-methyl-amino}-acetic acid tert-butyl ester [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2006,vol. 16,p. 1388 - 1391

36
[ 876291-32-6 ]
[ 5616-81-9 ]
[2-(4,5-dichloro-6-methoxy-1,3-dioxo-2-phenyl-2,3,4,5-tetrahydro-1H-inden-2-yl)-ethyl]-methyl-amino}-acetic acid tert-butyl ester [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2006,vol. 16,p. 1388 - 1391

37
[ 887923-74-2 ]
[ 5616-81-9 ]
[ 887923-75-3 ]

Reference： [1]Chemistry Letters,2006,vol. 35,p. 300 - 301

38
[ 5616-81-9 ]
[ 104079-37-0 ]
[2-(1,3-dioxo-2-phenyl-indan-2-yl)-ethyl]-methyl-amino}-acetic acid tert-butyl ester [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2006,vol. 16,p. 1388 - 1391

39
[ 28752-82-1 ]
[ 5616-81-9 ]
tert-butyl (2RS,3aSR,9bRS)-1-methyl-1,2,3,3a,4,9b-hexahydrochromeno[4,3-b]pyrrole-2-carboxylate [ No CAS ]

Reference： [1]Tetrahedron,2007,vol. 63,p. 337 - 346

40
[ 5616-81-9 ]
C₁₃H₂₀BNO₆S [ No CAS ]

Reference： [1]Synlett,2004,p. 892 - 894

41
[ 5616-81-9 ]
3,4-Dihydro-1H-isoquinoline-2-carboxylic acid (3R,5S)-5-{1-[(tert-butoxycarbonylmethyl-methyl-carbamoyl)-hydroxy-methyl]-butylcarbamoyl}-1-((R)-3-methyl-2-{(R)-3-methyl-2-[(pyrazine-2-carbonyl)-amino]-butyrylamino}-butyryl)-pyrrolidin-3-yl ester [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2004,vol. 14,p. 1441 - 1446

42
[ 5616-81-9 ]
3,4-Dihydro-1H-isoquinoline-2-carboxylic acid (3R,5S)-5-[1-(tert-butoxycarbonylmethyl-methyl-aminooxalyl)-butylcarbamoyl]-1-((R)-3-methyl-2-{(R)-3-methyl-2-[(pyrazine-2-carbonyl)-amino]-butyrylamino}-butyryl)-pyrrolidin-3-yl ester [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2004,vol. 14,p. 1441 - 1446

43
[ 5616-81-9 ]
[ 144036-71-5 ]

Reference： [1]Tetrahedron Letters,2003,vol. 44,p. 1663 - 1666

44
[ 5616-81-9 ]
[ 63219-23-8 ]

Reference： [1]Tetrahedron,2000,vol. 56,p. 9949 - 9955
[2]Journal of the American Chemical Society,1994,vol. 116,p. 7971 - 7982
[3]Journal of the American Chemical Society,1994,vol. 116,p. 2243 - 2253

45
[ 5616-81-9 ]
[ 5616-83-1 ]

Reference： [1]Tetrahedron,2000,vol. 56,p. 9949 - 9955
[2]Journal of the American Chemical Society,1994,vol. 116,p. 2243 - 2253

46
[ 5616-81-9 ]
[ 327187-74-6 ]

Reference： [1]Tetrahedron,2000,vol. 56,p. 9949 - 9955

47
[ 5616-81-9 ]
[ 327187-75-7 ]

Reference： [1]Tetrahedron,2000,vol. 56,p. 9949 - 9955

48
[ 5616-81-9 ]
O-[N-benzyloxycarbonyl-N-methylvalyl]-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-threonyl-D-valyl-prolyl-sarcosine tert-butyl ester [ No CAS ]

Reference： [1]Tetrahedron,2000,vol. 56,p. 9949 - 9955

49
[ 5616-81-9 ]
[ 158804-97-8 ]

Reference： [1]Journal of Medicinal Chemistry,1997,vol. 40,p. 1495 - 1510

50
[ 5616-81-9 ]
[ 158804-99-0 ]

Reference： [1]Journal of Medicinal Chemistry,1997,vol. 40,p. 1495 - 1510

51
[ 5616-81-9 ]
[(S)-1-((R)-2-Amino-3-phenyl-propionyl)-pyrrolidine-2-carbonyl]-methyl-amino}-acetic acid tert-butyl ester [ No CAS ]