[ CAS No. 17193-39-4 ] {[proInfo.proName]}

Name: 17193-39-4|(S)-Methyl 2-amino-3-cyclohexylpropanoate hydrochloride|97%
Brand: Ambeed
SKU: A194673
Price: 26.0 USD
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2D 3D

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Quality Control of [ 17193-39-4 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 17193-39-4 ]

SDS Specification

Alternatived Products of [ 17193-39-4 ]

Product Details of [ 17193-39-4 ]

CAS No. :	17193-39-4	MDL No. :	MFCD00153486
Formula :	C₁₀H₂₀ClNO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YLESODBCBYZUCT-FVGYRXGTSA-N
M.W :	221.72	Pubchem ID :	22861687
Synonyms :	(S)-methyl 2-amino-3-cyclohexylpropanoate hydrochloride	Chemical Name :	(S)-Methyl 2-amino-3-cyclohexylpropanoate hydrochloride

Calculated chemistry of [ 17193-39-4 ]

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.9
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	59.03
TPSA :	52.32 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) :	-5.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.83
Log Po/w (WLOGP) :	2.26
Log Po/w (MLOGP) :	1.6
Log Po/w (SILICOS-IT) :	1.47
Consensus Log Po/w :	1.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.73
Solubility :	0.409 mg/ml ; 0.00185 mol/l
Class :	Soluble
Log S (Ali) :	-3.59
Solubility :	0.0574 mg/ml ; 0.000259 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.49
Solubility :	7.21 mg/ml ; 0.0325 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.33

Safety of [ 17193-39-4 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 17193-39-4 ]

* 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 [ 17193-39-4 ]
Downstream synthetic route of [ 17193-39-4 ]

[ 17193-39-4 ] Synthesis Path-Upstream 1~8

1
[ 7524-50-7 ]
[ 17193-39-4 ]

Reference： [1] Synthesis, 2009, # 14, p. 2440 - 2446
[2] Journal of Medicinal Chemistry, 1994, vol. 37, # 7, p. 913 - 923

2
[ 67-56-1 ]
[ 25528-71-6 ]
[ 17193-39-4 ]

Yield	Reaction Conditions	Operation in experiment
85%	at -10 - 20℃; for 16 h;	General procedure: For the synthesis of compounds 2a, 2c–2g, we used slightly modificated known procedure [1]. To a stirred solution of amino acid (32.2mmol) in dry methanol (100mL) was added drop-wise thionyl chloride (64.4mmol). The temperature was kept between−10 and−5°C. After complete addition, the reaction was stirred at RT overnight. After 16h, the solution was evaporated to dryness. The product was diluted with EtOAc and collected by filtration. The residue was dried under reduced pressure to give an amino acid methyl ester hydrochloride as white crystalline powder. The yields were higher in all experiments than 80percent. Melting point and ¹H as well as ¹³C NMR spectra in D₂O were used for characterization of the prepared compounds. The data are in good agreement with literature data [20].

Reference： [1] European Journal of Medicinal Chemistry, 2013, vol. 68, p. 253 - 259

3
[ 7524-50-7 ]
[ 17193-39-4 ]
[ 117160-99-3 ]

Reference： [1] Advanced Synthesis and Catalysis, 2001, vol. 343, # 8, p. 802 - 808

4
[ 98105-41-0 ]
[ 17193-39-4 ]

Reference： [1] Organic Process Research and Development, 2003, vol. 7, # 2, p. 164 - 167

5
[ 67-56-1 ]
[ 27527-05-5 ]
[ 17193-39-4 ]

Reference： [1] Tetrahedron Asymmetry, 2004, vol. 15, # 13, p. 2067 - 2073
[2] Journal of Organic Chemistry, 1995, vol. 60, # 24, p. 8074 - 8080
[3] Journal of Organic Chemistry, 1997, vol. 62, # 20, p. 6862 - 6869
[4] Journal of Medicinal Chemistry, 2015, vol. 58, # 7, p. 3144 - 3155
[5] Chemistry - A European Journal, 2015, vol. 21, # 28, p. 10031 - 10038

6
[ 63-91-2 ]
[ 17193-39-4 ]

Reference： [1] Organic Process Research and Development, 2003, vol. 7, # 2, p. 164 - 167

7
[ 51987-73-6 ]
[ 17193-39-4 ]

Reference： [1] Organic Process Research and Development, 2003, vol. 7, # 2, p. 164 - 167

8
[ 17193-39-4 ]
[ 25341-42-8 ]

Reference： [1] Bioorganic and Medicinal Chemistry Letters, 2013, vol. 23, # 1, p. 62 - 65
[2] Bioorganic and Medicinal Chemistry Letters, 2013, vol. 23, # 21, p. 5941 - 5944
[3] Journal of Medicinal Chemistry, 2015, vol. 58, # 7, p. 3144 - 3155

[ 17193-39-4 ] Synthesis Path-Downstream 1~88

1
[ 3479-47-8 ]
[ 17193-39-4 ]
[ 17193-80-5 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1968,vol. 5,p. 531 - 540

2
[ 615-18-9 ]
[ 17193-39-4 ]
[ 149106-18-3 ]

Reference： [1]Journal of Medicinal Chemistry,1994,vol. 37,p. 913 - 923
[2]Bioorganic and Medicinal Chemistry Letters,2006,vol. 16,p. 1975 - 1980

3
[ 32315-10-9 ]
[ 17193-39-4 ]
(S)-3-Cyclohexyl-2-trichloromethoxycarbonylamino-propionic acid methyl ester [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1993,vol. 36,p. 468 - 478

4
[ 17193-39-4 ]
[ 64410-47-5 ]
Boc Tyr D_.Ala Gly (6H)Phe OMe [ No CAS ]

Reference： [1]European Journal of Medicinal Chemistry,1980,vol. 15,p. 173 - 177

5
[ 7524-50-7 ]
[ 17193-39-4 ]

Reference： [1]Synthesis,2009,p. 2440 - 2446
[2]Journal of Medicinal Chemistry,1994,vol. 37,p. 913 - 923

6
[ 17193-39-4 ]
[ 76-83-5 ]
[ 123381-13-5 ]

Reference： [1]Journal of Medicinal Chemistry,1990,vol. 33,p. 534 - 542

7
[ 67-56-1 ]
[ 27527-05-5 ]
[ 17193-39-4 ]

Reference： [1]Tetrahedron Asymmetry,2004,vol. 15,p. 2067 - 2073
[2]Journal of Organic Chemistry,1995,vol. 60,p. 8074 - 8080
[3]Journal of Organic Chemistry,1997,vol. 62,p. 6862 - 6869
[4]Journal of Medicinal Chemistry,2015,vol. 58,p. 3144 - 3155
[5]Chemistry - A European Journal,2015,vol. 21,p. 10031 - 10038

8
(benzyl)Phe-ol hydrochloride [ No CAS ]
[ 75-44-5 ]
[ 17193-39-4 ]
[retro-Cha-OMe]Ψ[NHCONH]-4-(benzyl)-phenylalanine alcohol [ No CAS ]

Reference： [1]Organic letters,2001,vol. 3,p. 2313 - 2316

9
(S)-4-Amino-5-(4-benzyl-phenyl)-3-hydroxy-pentanoic acid methyl ester; hydrochloride [ No CAS ]
[ 75-44-5 ]
[ 17193-39-4 ]
[retro-Cha-OMe]Ψ[NHCONH]-4-(benzyl)phenylalanine statine-OMe [ No CAS ]

Reference： [1]Organic letters,2001,vol. 3,p. 2313 - 2316

10
(3S,4S)-4-Amino-5-(4-benzyl-phenyl)-3-hydroxy-pentanoic acid [(S)-1-(3-methyl-butylcarbamoyl)-ethyl]-amide; hydrochloride [ No CAS ]
[ 75-44-5 ]
[ 17193-39-4 ]
(S)-2-(3-{(1S,2S)-1-(4-Benzyl-benzyl)-2-hydroxy-3-[(S)-1-(3-methyl-butylcarbamoyl)-ethylcarbamoyl]-propyl}-ureido)-3-cyclohexyl-propionic acid methyl ester [ No CAS ]

Reference： [1]Organic letters,2001,vol. 3,p. 2313 - 2316

11
[ 75-44-5 ]
[ 17193-39-4 ]
[ 72155-68-1 ]
(S)-2-(3-{(1S,2S)-1-Benzyl-2-hydroxy-3-[(S)-1-(3-methyl-butylcarbamoyl)-ethylcarbamoyl]-propyl}-ureido)-3-cyclohexyl-propionic acid methyl ester [ No CAS ]

Reference： [1]Organic letters,2001,vol. 3,p. 2313 - 2316

12
[ 75-44-5 ]
[ 17193-39-4 ]
(3S,4S)-4-Amino-3-hydroxy-5-phenyl-pentanoic acid methyl ester; hydrochloride [ No CAS ]
(3S,4S)-4-[3-((S)-2-Cyclohexyl-1-methoxycarbonyl-ethyl)-ureido]-3-hydroxy-5-phenyl-pentanoic acid methyl ester [ No CAS ]

Reference： [1]Organic letters,2001,vol. 3,p. 2313 - 2316

13
[ 3621-82-7 ]
[ 17193-39-4 ]
(S)-2-(6-Chloro-benzooxazol-2-ylamino)-3-cyclohexyl-propionic acid methyl ester [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2006,vol. 16,p. 1975 - 1980

14
[ 3621-81-6 ]
[ 17193-39-4 ]
(S)-2-(5-Chloro-benzooxazol-2-ylamino)-3-cyclohexyl-propionic acid methyl ester [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2006,vol. 16,p. 1975 - 1980

15
[ 32315-10-9 ]
[ 17193-39-4 ]
[ 58852-38-3 ]
[retro-Cha-OMe]Ψ[NHCONH]D-Phe-ol [ No CAS ]

Reference： [1]Organic letters,2001,vol. 3,p. 2313 - 2316

16
[ 153403-53-3 ]
[ 17193-39-4 ]
(S)-3-Cyclohexyl-2-(6-fluoro-benzooxazol-2-ylamino)-propionic acid methyl ester [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2006,vol. 16,p. 1975 - 1980

17
[ 819076-91-0 ]
[ 17193-39-4 ]
2-((S)-2-Cyclohexyl-1-methoxycarbonyl-ethylamino)-benzooxazole-6-carboxylic acid methyl ester [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2006,vol. 16,p. 1975 - 1980

18
[ 17193-39-4 ]
[ 135533-78-7 ]
(S)-3-Cyclohexyl-2-(5-fluoro-benzooxazol-2-ylamino)-propionic acid methyl ester [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2006,vol. 16,p. 1975 - 1980

19
[ 17193-39-4 ]
[ 86691-34-1 ]
(S)-2-(7-Chloro-benzooxazol-2-ylamino)-3-cyclohexyl-propionic acid methyl ester [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2006,vol. 16,p. 1975 - 1980

20
[ 75-44-5 ]
[ 17193-39-4 ]
[ 40203-89-2 ]

Reference： [1]Organic and Biomolecular Chemistry,2006,vol. 4,p. 1768 - 1784

21
[ 17193-39-4 ]
[ 500782-89-8 ]

Reference： [1]Organic and Biomolecular Chemistry,2006,vol. 4,p. 1768 - 1784

22
[ 17193-39-4 ]
[ 501010-15-7 ]

Reference： [1]Organic and Biomolecular Chemistry,2006,vol. 4,p. 1768 - 1784

23
[ 17193-39-4 ]
C₂₆H₃₅N₅O₄ [ No CAS ]

Reference： [1]Organic and Biomolecular Chemistry,2006,vol. 4,p. 1768 - 1784

24
[ 17193-39-4 ]
[ 819076-51-2 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2006,vol. 16,p. 1975 - 1980

25
[ 17193-39-4 ]
(S)-2-(6-Chloro-benzooxazol-2-ylamino)-3-cyclohexyl-propionic acid [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2006,vol. 16,p. 1975 - 1980

26
[ 17193-39-4 ]
2-(benzooxazol-2-ylamino)-3-cyclohexyl-N-[2-(4-fluoro-phenylamino)-ethyl]-propionamide [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2006,vol. 16,p. 1975 - 1980

27
[ 17193-39-4 ]
2-(benzooxazol-2-ylamino)-3-cyclohexyl-N-[2-(4-methoxy-phenylamino)-ethyl]-propionamide [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2006,vol. 16,p. 1975 - 1980

28
[ 17193-39-4 ]
2-(6-chloro-benzooxazol-2-ylamino)-3-cyclohexyl-N-[2-(4-fluoro-phenylamino)-ethyl]-propionamide [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2006,vol. 16,p. 1975 - 1980

29
[ 17193-39-4 ]
2-(benzooxazol-2-ylamino)-3-cyclohexyl-N-[2-(5-fluoro-2,3-dihydro-indol-1-yl)-ethyl]-propionamide [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2006,vol. 16,p. 1975 - 1980

30
[ 17193-39-4 ]
(S)-2-(Benzooxazol-2-ylamino)-3-cyclohexyl-N-[(S)-2-(5-fluoro-2,3-dihydro-indol-1-yl)-1-methyl-ethyl]-propionamide [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2006,vol. 16,p. 1975 - 1980

31
[ 17193-39-4 ]
(S)-2-(6-Chloro-benzooxazol-2-ylamino)-3-cyclohexyl-N-[(S)-2-(5-fluoro-2,3-dihydro-indol-1-yl)-1-methyl-ethyl]-propionamide [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2006,vol. 16,p. 1975 - 1980

32
[ 17193-39-4 ]
(S)-2-(Benzooxazol-2-ylamino)-N-[(R)-1-benzyloxymethyl-2-(5-fluoro-2,3-dihydro-indol-1-yl)-ethyl]-3-cyclohexyl-propionamide [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2006,vol. 16,p. 1975 - 1980

33
[ 17193-39-4 ]
[ 819075-95-1 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2006,vol. 16,p. 1975 - 1980

34
[ 17193-39-4 ]
(S)-3-[(S)-2-(6-Chloro-benzooxazol-2-ylamino)-3-cyclohexyl-propionylamino]-4-(5-fluoro-2,3-dihydro-indol-1-yl)-butyric acid ethyl ester [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2006,vol. 16,p. 1975 - 1980

35
[ 17193-39-4 ]
(S)-2-(6-Chloro-benzooxazol-2-ylamino)-3-cyclohexyl-N-[(S)-1-(5-fluoro-2,3-dihydro-indol-1-ylmethyl)-3-methanesulfonyl-propyl]-propionamide [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2006,vol. 16,p. 1975 - 1980

36
[ 17193-39-4 ]
[ 819075-99-5 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2006,vol. 16,p. 1975 - 1980

37
[ 17193-39-4 ]
[ 741271-72-7 ]

Reference： [1]Tetrahedron Asymmetry,2004,vol. 15,p. 2067 - 2073

38
[ 17193-39-4 ]
[ 741271-71-6 ]

Reference： [1]Tetrahedron Asymmetry,2004,vol. 15,p. 2067 - 2073

39
[ 17193-39-4 ]
(S,S)-1,3-bis(4'-cyclohexylmethyl-5',5'-dimethyl-2'-oxazolinyl)benzene [ No CAS ]

Reference： [1]Tetrahedron Asymmetry,2004,vol. 15,p. 2067 - 2073

40
[ 17193-39-4 ]
[ 592521-10-3 ]

Reference： [1]Organic and Biomolecular Chemistry,2003,vol. 1,p. 1625 - 1633

41
[ 17193-39-4 ]
[ 591208-38-7 ]

Reference： [1]Organic and Biomolecular Chemistry,2003,vol. 1,p. 1625 - 1633

42
[ 17193-39-4 ]
[ 591208-39-8 ]

Reference： [1]Organic and Biomolecular Chemistry,2003,vol. 1,p. 1625 - 1633

43
[ 17193-39-4 ]
(S,S)-N-(4-dimethoxymethyl-benzoyl)proline-cyclohexylalanine carboxylic acid hydrazide trimer [ No CAS ]

Reference： [1]Organic and Biomolecular Chemistry,2003,vol. 1,p. 1625 - 1633

44
[ 17193-39-4 ]
[ 169905-29-7 ]

Reference： [1]Journal of Organic Chemistry,1995,vol. 60,p. 8074 - 8080

45
[ 17193-39-4 ]
[ 169905-18-4 ]

Reference： [1]Journal of Organic Chemistry,1995,vol. 60,p. 8074 - 8080

46
[ 17193-39-4 ]
[ 169905-28-6 ]

Reference： [1]Journal of Organic Chemistry,1995,vol. 60,p. 8074 - 8080

47
[ 17193-39-4 ]
Benzyl-((1S,2S)-1-cyclohexylmethyl-2-hydroxy-2-thiazol-2-yl-ethyl)-carbamic acid tert-butyl ester [ No CAS ]

Reference： [1]Journal of Organic Chemistry,1995,vol. 60,p. 8074 - 8080

48
[ 17193-39-4 ]
Benzyl-((1S,2R)-1-cyclohexylmethyl-2-hydroxy-2-thiazol-2-yl-ethyl)-carbamic acid tert-butyl ester [ No CAS ]

Reference： [1]Journal of Organic Chemistry,1995,vol. 60,p. 8074 - 8080

49
[ 17193-39-4 ]
[ 119601-26-2 ]

Reference： [1]Journal of Medicinal Chemistry,1993,vol. 36,p. 468 - 478

50
[ 17193-39-4 ]
[ 147984-25-6 ]

Reference： [1]Journal of Medicinal Chemistry,1993,vol. 36,p. 468 - 478

51
[ 17193-39-4 ]
[ 331281-12-0 ]

Reference： [1]Journal of Medicinal Chemistry,1993,vol. 36,p. 468 - 478

52
[ 17193-39-4 ]
[ 147984-24-5 ]

Reference： [1]Journal of Medicinal Chemistry,1993,vol. 36,p. 468 - 478

53
[ 17193-39-4 ]
Morpholine-4-carboxylic acid {(S)-2-cyclohexyl-1-[(S)-1-((1S,2R,3S)-2,3-dihydroxy-5-methyl-1-naphthalen-2-ylmethyl-hexylcarbamoyl)-2-methyl-butylcarbamoyl]-ethyl}-amide [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1993,vol. 36,p. 468 - 478

54
[ 17193-39-4 ]
(2S,3R,4S)-2-<N-<<(4-methylpiperazin-1-yl)carbonyl>cyclohexylalanylisoleucyl>amino>-1-(2-naphthyl)-3,4-dihydroxy-6-methylheptane [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1993,vol. 36,p. 468 - 478

55
[ 17193-39-4 ]
[ 105192-90-3 ]

Reference： [1]Synthetic Communications,1989,vol. 19,p. 2573 - 2584

56
[ 17193-39-4 ]
[ 126910-76-7 ]

Reference： [1]Synthetic Communications,1989,vol. 19,p. 2573 - 2584

57
[ 17193-39-4 ]
[ 126910-77-8 ]

Reference： [1]Synthetic Communications,1989,vol. 19,p. 2573 - 2584

58
[ 17193-39-4 ]
[ 126910-73-4 ]

Reference： [1]Synthetic Communications,1989,vol. 19,p. 2573 - 2584

59
[ 17193-39-4 ]
[ 126910-79-0 ]

Reference： [1]Synthetic Communications,1989,vol. 19,p. 2573 - 2584

60
[ 17193-39-4 ]
[ 129097-45-6 ]

Reference： [1]Synthetic Communications,1989,vol. 19,p. 2573 - 2584

61
[ 17193-39-4 ]
[ 126910-75-6 ]

Reference： [1]Synthetic Communications,1989,vol. 19,p. 2573 - 2584

62
[ 17193-39-4 ]
[ 123381-14-6 ]

Reference： [1]Journal of Medicinal Chemistry,1990,vol. 33,p. 534 - 542

63
[ 17193-39-4 ]
[ 112190-46-2 ]

Reference： [1]Journal of Medicinal Chemistry,1990,vol. 33,p. 534 - 542

64
[ 17193-39-4 ]
(S)-3-Amino-4-cyclohexyl-1-(dimethyl-phosphinoyl)-butan-2-ol; hydrochloride [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1990,vol. 33,p. 534 - 542

65
[ 17193-39-4 ]
[ 123381-29-3 ]

Reference： [1]Journal of Medicinal Chemistry,1990,vol. 33,p. 534 - 542

66
[ 17193-39-4 ]
((S)-3-Amino-4-cyclohexyl-2-hydroxy-butyl)-phosphonic acid dibutyl ester; hydrochloride [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1990,vol. 33,p. 534 - 542

67
[ 17193-39-4 ]
[ 123381-31-7 ]

Reference： [1]Journal of Medicinal Chemistry,1990,vol. 33,p. 534 - 542

68
[ 17193-39-4 ]
[ 123381-47-5 ]

Reference： [1]Journal of Medicinal Chemistry,1990,vol. 33,p. 534 - 542

69
[ 17193-39-4 ]
[ 123381-46-4 ]

Reference： [1]Journal of Medicinal Chemistry,1990,vol. 33,p. 534 - 542

70
[ 17193-39-4 ]
[ 123381-45-3 ]

Reference： [1]Journal of Medicinal Chemistry,1990,vol. 33,p. 534 - 542

71
[ 17193-39-4 ]
[ 123381-42-0 ]

Reference： [1]Journal of Medicinal Chemistry,1990,vol. 33,p. 534 - 542

72
[ 17193-39-4 ]
[ 123381-33-9 ]

Reference： [1]Journal of Medicinal Chemistry,1990,vol. 33,p. 534 - 542

73
[ 17193-39-4 ]
[ 123381-34-0 ]

Reference： [1]Journal of Medicinal Chemistry,1990,vol. 33,p. 534 - 542

74
[ 17193-39-4 ]
[ 123381-48-6 ]

Reference： [1]Journal of Medicinal Chemistry,1990,vol. 33,p. 534 - 542

75
[ 17193-39-4 ]
[ 123381-23-7 ]

Reference： [1]Journal of Medicinal Chemistry,1990,vol. 33,p. 534 - 542

76
[ 17193-39-4 ]
[ 123381-28-2 ]

Reference： [1]Journal of Medicinal Chemistry,1990,vol. 33,p. 534 - 542

77
[ 17193-39-4 ]
Asp-(β-cyclohexyl-Ala)-methylester-hydrochlorid [ No CAS ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1968,vol. 5,p. 531 - 540

78
[ 67734-29-6 ]
[ 17193-39-4 ]
3-cyclohexyl-2-(1-methanesulfonyl-iminomethylamino)propionic acid methyl ester [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With 4-methyl-morpholine; In acetonitrile; at 0 - 20℃; for 1.66667h;	Example 10 [ SYNTHESIS OF N [1 (S)- (BENZOXAZOL-2-YLHYDROXYMETHYL) PROPYL] -3-CYCLOHEXYL-2 (S)-] [[(METHANESULFONYLIMINOMETHYL)] amino] propionamide [STEP 1] A mixture of cyclohexylalanine methyl ester hydrochloride (1.33 g, 6 mmol) in acetonitrile (25 [ML)] was cooled to [0 C] was treated with [N-METHYLMORPHOLINE] (0.66 mL). A solution of ethyl [METHANESULFONYL] formimidate) (1.06 g, 5 mmol) (prepared by the procedure described in Anglada, [L.,] Arzneim. [FORSCLZ.] 1997, 47, 431-434) in acetonitrile (2 mL) was added to the reaction mixture. After stirring for 1 hour and 40 minutes at room temperature, the acetonitrile was removed by rotary evaporation and the resulting residue was diluted with ice water. The product was extracted with ethyl acetate and the extracts were dried and evaporated at reduced pressure to give 3-cyclohexyl-2- (1-methanesulfonyl- iminoethylamino) propionic acid methyl ester (1.213 g). Step 2 A solution [OF 3-CYCLOHEXYL-2- (1-METHANESULFONYLIMINOETHYLAMINO)] propionic acid methyl ester (1.213 g) in methanol (70 mL) and water (30 mL) was cooled in an ice bath and then treated with aqueous potassium hydroxide (0.989 M, 10 mL). The reaction mixture was stored at [5 C] overnight. The pH of the reaction mixture was adjusted to 5.5 with 1N hydrochloric acid and a white precipitate was removed by filtration. The methanol was removed from the filtrate by rotary evaporation at room temperature. Water (20 [ML)] was added to the residue and the product was extracted with methylene chloride to give after drying and evaporation [3-CYCLOHEXYL-2- (L-METHANESULFONYLIMINOETHYLAMINO)-PROPIONIC] acid (0.410 g). Step 3 A mixture of ethyldimethylaminopropyl carbodiimide hydrochloride (0.198 g, 1.14 mmol), hydroybenzotriazole (0.114 g, 0.742 mmol), [3-CYCLOHEXYL-2- (L-METHANE-] sulfonyliminoethylamino) -propionic acid (0.205 g, 0.742 mmol) and 2 [(S)-AMINO-L-BENZOXAZOL-2-YLBUTAN-1-OL] (0.153 g, 0.743 mmol) in methylene chloride (6 mL) was cooled in an ice bath and then [N-METHYLMORPHOLINE] (0.155 g, 1.55 mmol) was added to the reaction mixture which was then stirred at room temperature for 40 min. The reaction mixture was diluted with ice water and dilute hydrochloric acid and the product extracted with ethyl acetate. The extracts were washed with aqueous sodium bicarbonate, then brine, then dried over magnesium sulfate and evaporated to give [OF N-[1 (S)-(BENZOXAZOL-2-] [YLHYDROXYMETHYL)] propyl]-3-cyclohexyl-2- [ (methanesulfonyliminomethyl)- amino] propionamide (0.314 g). Exact mass 464.21. Found: M+H = 465.3, M+Na = 487.3, M-H = 463.1. N [1 [(&COMMAT;-(BENZOXAZOL-2-YLHYDROXYMETHYL) PROPYL]-3-CYCLOHEXYL-2-(1-METHANE-] sulfonyliminoethylamino)-propionamide can be converted to [N-[L (S)-(BENZOXAZOL-2-] [YLCARBONYL)-PROPYL]-3-CYCLOHEXYL-2- (L-METHANESULFONYLIMINOETHYLAMINO)-PROPIONAMIDE] using Dess-Martin Periodinane as described above.

Reference： [1]Patent: WO2004/838,2003,A1 .Location in patent: Page 90

79
[ 17193-39-4 ]
[ 100-39-0 ]
[ 157864-46-5 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate; In di-isopropyl ether; water; N,N-dimethyl-formamide;	Preparation Example 8 Methyl 2(S)-amino-3-cyclohexylpropionate hydrochloride (150 g) was dissolved in N,N-dimethylformamide (1200 ml). Thereto was added pulverized potassium carbonate (330.7 g), and benzyl bromide (254.6 g) was dropwise added to the obtained suspension while stirring. After the dropwise addition, the inner temperature was raised to 50 C., and the reaction mixture was stirred at said temperature for 9 hours. The reaction mixture was cooled and filtered. Water (600 ml) and diisopropyl ether (600 ml) were added to the filtrate for partition, and the organic layer was separated. The water layer was re-extracted with diisopropyl ether (300 ml), and the combined organic layer was washed with 5% hydrochloric acid (600 ml), 5% aqueous sodium hydrogencarbonate (600 ml), and 25% aqueous sodium chloride sequentially and dried over magnesium sulfate. The solvent was distilled away to give 204.6 g of methyl 2(S)-(N,N-dibenzylamino)-3-cyclohexylpropionate. NMR (CDCl3, delta): 0.58-1.69 (13H, m), 3.37-3.44 (1H, m), 3.70 (4H, AB system, J=8.17 Hz, 1.38 Hz), 3.74 (3H, s), 7.17-7.48 (10H, m)

Reference： [1]Patent: US5523410,1996,A

Yield	Reaction Conditions	Operation in experiment
		STEP A: Preparation of (S)-alpha-amino-cyclohexanepropanoic acid, methyl ester, hydrochloride L-Phenylalanine, methyl ester, hydrochloride, 292 g (1.35 mol) in about 4 L of methanol is exposed to hydrogen gas in the presence of 10% Rhodium on carbon catalyst. After hydrogen uptake is complete, the catalyst is filtered and the filtrate concentrated under reduced pressure to a volume of about 500 ml. Diethyl ether, about 1 liter, is added to the thick slurry of crystals and the mixture filtered and washed with diethyl ether to afford 288.9 g of (S)-alpha-aminocyclohexanepropanoic acid, methyl ester, hydrochloride; mp 157-159 C.; [alpha]D23 =+21.6 (c=1.09% methanol).

81
[ 55552-69-7 ]
[ 17193-39-4 ]
[ 126910-82-5 ]

Yield	Reaction Conditions	Operation in experiment
	With hydrogenchloride; triethylamine; In dichloromethane;	STEP B: Preparation of (S)-alpha-[[3-ethoxy-1,3 dioxopropyl]amino]cyclohexanepropanoic acid, methyl ester A mixture of 259 g (1.17 mol) of (S)-alpha-aminocyclohexanepropanoic acid, methyl ester, hydrochloride and 2.5 L of dichloromethane is cooled to 10 C. and 260.1 g (2.57 mol) (10% excess) of triethylamine is added. Ethyl malonyl chloride is added over 20 minutes, keeping the temperature at 10 C. with cooling. After one hour the mixture is added, with stirring, to a mixture of 500 ml (0.5 mol) of 1N hydrochloric acid and 500 g of ice chips. The organic layer is separated, washed with 500 ml of water, dried over magnesium sulfate, charcoaled, filtered and concentrated to afford 320.9 g of (S)-alpha-[[3-ethoxy-1,3-dioxopropyl]amino]cyclohexanepropanoic acid, methyl ester as a viscous oil. This material is used, as is, in the next step.

Reference： [1]Patent: US5061808,1991,A

82
[ 770741-96-3 ]
[ 17193-39-4 ]
methyl (2S)-3-cyclohexyl-2-(4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl}piperidin-1-yl)propanoate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With sodium tris(acetoxy)borohydride; acetic acid; triethylamine; In dichloromethane; for 2.5h;	4-[[4-(3 ,4-Dichlorophenoxy)- 1 -piperidinyl]methyl]- 1 ,2-cyclopentanediol (WO200487659; 380 mg) was dissolved in water (5 niL) containing 1 drop acetic acid. Sodium periodate (229 mg) was added and the mixture was stirred for 1 h. Potassium carbonate (190 mg) was added and the mixture was extracted with dichloromethane (2 x 10 mL). The organic phases were dried and filtered and the resulting solution was added to a solution of <strong>[17193-39-4]methyl 3-cyclohexyl-L-alaninate hydrochloride</strong> (234 mg), sodium triacetoxyborohydride (513 mg), triethylamine (0.16 mL) and acetic acid (0.1 mL) in dichloromethane (10 mL). The mixture was stirred for 2.5 h and was then poured into aqueous sodium bicarbonate solution. The mixture was extracted with ethyl acetate; the organic phase was dried, filtered and evaporated. The residue was purified by chromatography (silica, eluent ethyl acetate) to give the title compound (253 mg).MS [M+H]+ (ES+) 511/513; Retention time 2.99 fast gradient.

Reference： [1]Patent: WO2006/126947,2006,A1 .Location in patent: Page/Page column 26

83
[ 17193-39-4 ]
[ 110104-60-4 ]
[ 1191997-07-5 ]

Yield	Reaction Conditions	Operation in experiment
43%		Example 24 (S)-3-Cyclohexyl-N-[1-(2-hydroxy-2-methyl-propyl)-1H-pyrazol-3-yl]-2-(2-oxo-4-propoxy-2,5-dihydro-pyrrol-1-yl)-propionamide A suspension of (S)-2-amino-3-cyclohexyl-propionic acid methyl ester hydrochloride (8.42 g, 37.97 mmol) in acetonitrile (50 mL) was treated with triethylamine (6.0 mL, 43.05 mmol). The mixture was then heated to 60 C., and kept at that temperature for 1 h. Then, additional triethylamine (3.5 mL, 25.11 mmol) was added followed by methyl-4-chloro-3-methoxy-(E)-2-butenoate (5.0 g, 30.38 mmol) in acetonitrile (25 mL), via addition funnel. The mixture was then heated to reflux by lowering into a pre-heated oil bath kept at 100 C. for 18 h, under nitrogen. The mixture was cooled to 25 C., and the precipitated triethylammonium hydrochloride was filtered off. The supernatant was concentrated and purified by ISCO flash chromatography (Teledyne Isco RediSep Flash Column 80 g; 10% to 90% ethyl acetate/hexanes) to afford, (S)-3-cyclohexyl-2-(4-methoxy-2-oxo-2,5-dihydro-pyrrol-1-yl)-propionic acid methyl ester (3.63 g, 43%) as a dark yellow oil: LR-ES-MS m/z calculated for C15H23NO4 [M]+ 281, observed [M+H]- 282.

Reference： [1]Patent: US2009/264445,2009,A1 .Location in patent: Page/Page column 34

84
[ 1191997-68-8 ]
[ 17193-39-4 ]
[ 1191997-69-9 ]

Yield	Reaction Conditions	Operation in experiment
24%		To a stirred mixture of (S)-2-amino-3-cyclohexyl-propionic acid methyl ester hydrochloride (2.14 g, 9.60 mmol) dissolved in acetonitrile (40 mL) under a nitrogen atmosphere was added triethylamine (1.0 g, 9.80 mmol). After addition was complete the mixture was stirred at 60 C. for 1 h. The reaction was cooled to 25 C. and treated with triethylamine (1.0 g, 9.80 mmol) and acetonitrile (20 mL) and heated to 80 C. at which time (E)-4-bromo-3-(2-chloro-6-fluoro-phenoxy)-but-2-enoic acid ethyl ester (2.95 g, 8.80 mmol) in acetonitrile (20 mL) was added slowly. After the addition was complete the reaction mixture was heated to 100 C. and stirred overnight. The reaction mixture was cooled to 25 C., filtered and concentrated. The residue was diluted with ethyl acetate and washed with saturated ammonium chloride, water, a saturated sodium chloride solution and dried over sodium sulfate. The crude product obtained was purified by ISCO flash chromatography (Teledyne Isco RediSep Flash Column 80 g, 0% to 50% ethyl acetate/hexanes) to afford, (S)-2-[4-(2-chloro-6-fluoro-phenoxy)-2-oxo-2,5-dihydro-pyrrol-1-yl]-3-cyclohexyl-propionic acid methyl ester (800 mg, 24%) as a yellow oil: LR-ES-MS m/z calculated for C20H23ClFNO4 [M]+ 395, observed [M+H]+ 396.

Reference： [1]Patent: US2009/264445,2009,A1 .Location in patent: Page/Page column 60

85
[ 1191997-72-4 ]
[ 17193-39-4 ]
[ 1191997-73-5 ]

Yield	Reaction Conditions	Operation in experiment
28%		To a stirred mixture of (S)-2-amino-3-cyclohexyl-propionic acid methyl ester hydrochloride (2.60 g, 11.60 mmol) dissolved in acetonitrile (40 mL) under a nitrogen atmosphere was added triethylamine (1.3 g, 12.70 mmol). After addition was complete the mixture was stirred at 60 C. for 1 h. The reaction was cooled to 25 C. and treated with triethylamine (1.3 g, 12.7 mmol) and acetonitrile (20 mL) and heated to 80 C. at which time, (E)-4-bromo-3-(3-chloro-2,6-difluoro-phenoxy)-but-2-enoic acid ethyl ester (4.10 g, 11.60 mmol) in acetonitrile (20 mL) was added slowly. After the addition was complete the reaction mixture was heated to 100 C. and stirred overnight. The reaction mixture was cooled to 25 C., filtered and concentrated. The residue was diluted with ethyl acetate and washed with saturated ammonium chloride, water, a saturated sodium chloride solution and dried over sodium sulfate. The crude product obtained was purified by ISCO flash chromatography (Teledyne Isco RediSep Flash Column 80 g, 0% to 50% ethyl acetate/hexanes) to afford, (S)-2-[4-(3-chloro-2,6-difluoro-phenoxy)-2-oxo-2,5-dihydro-pyrrol-1-yl]-3-cyclohexyl-propionic acid methyl ester as a yellow oil (1.33 g, 28%): 1H NMR (300 MHz, DMSO-d6) delta ppm 0.71-1.33 (m, 7H), 1.47-1.91 (m, 6H), 3.65 (s, 3H), 4.28 (br. s., 2H), 4.74 (dd, J=10.7, 4.4 Hz, 1H), 5.28 (br. s., 1H), 7.39-7.54 (m, 1H), 7.57-7.82 (m, 1H).

Reference： [1]Patent: US2009/264445,2009,A1 .Location in patent: Page/Page column 63

86
[ 1191997-56-4 ]
[ 17193-39-4 ]
[ 1191997-57-5 ]

Yield	Reaction Conditions	Operation in experiment
35%		To a stirred mixture of (S)-2-amino-3-cyclohexyl-propionic acid methyl ester hydrochloride (430 mg, 1.9 mmol) dissolved in acetonitrile (10 mL) under a nitrogen atmosphere was added N,N-diisopropylethylamine (260 mg, 2.0 mmol). After addition was complete the mixture was stirred at 100 C. for 1 h. The reaction was cooled to 25 C. and treated with N,N-diisopropylethylamine (260 mg, 2.0 mmol) and acetonitrile (10 mL) and heated to 100 C. at which time (E)-4-bromo-3-(2,3-dihydro-benzo[1,4]dioxin-2-ylmethoxy)-but-2-enoic acid ethyl ester (650 mg, 1.72 mmol) in acetonitrile (10 mL) was added slowly. After the addition was complete the reaction mixture was heated to 100 C. and stirred overnight. The reaction mixture was cooled to 25 C., filtered and concentrated. The residue was diluted with dichloromethane and washed with 2N aqueous hydrochloric acid, a saturated sodium chloride solution and dried over magnesium sulfate. The crude product obtained was purified by ISCO flash chromatography (Teledyne Isco RediSep Flash Column 12 g; 0% to 100% ethyl acetate/hexanes) to afford, (S)-3-cyclohexyl-2-[4-(2,3-dihydro-benzo[1,4]dioxin-2-ylmethoxy)-2-oxo-2,5-dihydro-pyrrol-1-yl]-propionic acid methyl ester (250 mg, 35%) as a light orange oil: LR-ES-MS m/z calculated for C23H29NO6 [M]+ 415, observed [M+H]+ 416.

Reference： [1]Patent: US2009/264445,2009,A1 .Location in patent: Page/Page column 55

87
[ 1191997-60-0 ]
[ 17193-39-4 ]
[ 1191997-61-1 ]

Yield	Reaction Conditions	Operation in experiment
62%		To a stirred mixture of (S)-2-amino-3-cyclohexyl-propionic acid methyl ester hydrochloride (670 mg, 3 mmol) dissolved in acetonitrile (15 mL) under a nitrogen atmosphere was added N,N-diisopropylethylamine (400 mg, 3.1 mmol). After addition was complete the mixture was stirred at 105 C. for 1 h. The reaction was cooled to 25 C. and treated with N,N-diisopropylethylamine (400 mg, 3.1 mmol) and heated to 105 C. at which time (E)-4-bromo-3-(2-chloro-phenoxy)-but-2-enoic acid ethyl ester (900 mg, 2.70 mmol) in acetonitrile (10 mL) was added slowly. After the addition was complete the reaction mixture was heated to 105 C. and stirred for 18 h. The reaction mixture was cooled to 25 C., filtered and concentrated. The residue was diluted with dichloromethane and washed with 2N aqueous hydrochloric acid, a saturated sodium chloride solution and dried over magnesium sulfate. The crude product obtained was purified by ISCO flash chromatography (Teledyne Isco RediSep Flash Column 40 g; 0% to 50% ethyl acetate/hexanes) to afford, (S)-2-[4-(2-chloro-phenoxy)-2-oxo-2,5-dihydro-pyrrol-1-yl]-3-cyclohexyl-propionic acid methyl ester (640 mg, 62%) as a red oil: LR-ES-MS m/z calculated for C20H24ClNO4 [M]+ 377, observed [M+H]+ 378.

Reference： [1]Patent: US2009/264445,2009,A1 .Location in patent: Page/Page column 56

88
[ 17193-39-4 ]
[ 25341-42-8 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2013,vol. 23,p. 62 - 65
[2]Bioorganic and Medicinal Chemistry Letters,2013,vol. 23,p. 5941 - 5944
[3]Journal of Medicinal Chemistry,2015,vol. 58,p. 3144 - 3155

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H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 17193-39-4 ] {[proInfo.proName]}

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[ 17193-39-4 ] Synthesis Path-Upstream 1~8

[ 17193-39-4 ] Synthesis Path-Downstream 1~88

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Amino Acid Derivatives

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[ 17193-39-4 ]