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Also known as: 486460-00-8, (r)-3-((tert-butoxycarbonyl)amino)-4-(2,4,5-trifluorophenyl)butanoic acid, (3r)-n-(tert-butoxycarbonyl)-3-amino-4-(2,4,5-trifluorophenyl)butanoic acid, (3r)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoic acid, Boc-(r)-3-amino-4-(2,4,5-trifluoro-phenyl)-butyric acid, 2s9nwb23qs
Molecular Formula
C15H18F3NO4
Molecular Weight
333.30  g/mol
InChI Key
TUAXCHGULMWHIO-SECBINFHSA-N
FDA UNII
2S9NWB23QS

CAS 486460-00-8
1 2D Structure

CAS 486460-00-8

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoic acid
2.1.2 InChI
InChI=1S/C15H18F3NO4/c1-15(2,3)23-14(22)19-9(6-13(20)21)4-8-5-11(17)12(18)7-10(8)16/h5,7,9H,4,6H2,1-3H3,(H,19,22)(H,20,21)/t9-/m1/s1
2.1.3 InChI Key
TUAXCHGULMWHIO-SECBINFHSA-N
2.1.4 Canonical SMILES
CC(C)(C)OC(=O)NC(CC1=CC(=C(C=C1F)F)F)CC(=O)O
2.1.5 Isomeric SMILES
CC(C)(C)OC(=O)N[C@H](CC1=CC(=C(C=C1F)F)F)CC(=O)O
2.2 Other Identifiers
2.2.1 UNII
2S9NWB23QS
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 486460-00-8

2. (r)-3-((tert-butoxycarbonyl)amino)-4-(2,4,5-trifluorophenyl)butanoic Acid

3. (3r)-n-(tert-butoxycarbonyl)-3-amino-4-(2,4,5-trifluorophenyl)butanoic Acid

4. (3r)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoic Acid

5. Boc-(r)-3-amino-4-(2,4,5-trifluoro-phenyl)-butyric Acid

6. 2s9nwb23qs

7. C15h18f3no4

8. (3r)-3-(tert-butoxycarbonylamino)-4-(2,4,5-trifluorophenyl)butanoic Acid

9. (r)-n-boc-3-amino-4-(2,4,5-trifluorophenyl)butanoic Acid

10. (3r)-3-[(tert-butoxycarbonyl)amino]-4-(2,4,5-trifluorophenyl)butanoic Acid

11. (3r)-3-[(1,1-dimethylethoxycarbonyl)amino]-4-(2,4,5-trifluorophenyl)butanoic Acid

12. N-boc-(r)-3-amino-4-(2,4,5-trifluorophenyl)butanoic Acid

13. (r)-3-(tert-butoxycarbonylamino)-4-(2,4,5-trifluorophenyl) Butanoic Acid

14. (3r)-3-{[(tert-butoxy)carbonyl]amino}-4-(2,4,5-trifluorophenyl)butanoic Acid

15. Mfcd06659147

16. (r)-3-[(tert-butoxycarbonyl)amino]-4-(2,4,5-trifluorophenyl)butanoic Acid

17. Sitagliptin Impurity 19

18. Unii-2s9nwb23qs

19. (r)-3-(tert-butoxycarbonylamino)-4-(2,4,5-trifluorophenyl)butanoic Acid

20. Schembl342707

21. N-boc Sitagliptin Acid Impurity

22. Amy6934

23. Boc-(r)-3-amino-4-(2,4,5-trifluorophenyl)butyric Acid

24. Dtxsid70428050

25. Bcp22635

26. Cs-m3237

27. Zinc4242022

28. Akos016842487

29. Ac-1034

30. Mg-0718

31. 460b008

32. N-boc-(r)-2,4,5-trifluoro-beta-homophenylalanine

33. Q-102524

34. Q-102792

35. (r)-boc-3-amino-4-(2,4,5-trifluorophenyl) Butanoic Acid

36. (boc-(r)-3-amino-4-(2,4,5-trifluorophenyl) Butanoic Acid)

37. (r)-3-t-butoxycarbonylamino-4-(2,4,5-trifluorophenyl)-butyric Acid

38. (r)-3-t-butoxycarbonylamino-4-(2,4,5-trifluorophenyl)butanoic Acid

39. (3r)-3-[(tert-butoxycarbonyl)amino]4-(2,4,5-trifluorophenyl)butanoic Acid

40. (3r)-3-tert-butoxycarbonylamino-4-(2,4,5-trifluoro-phenyl)-butanoic Acid

41. (r)-3-((t-butoxycarbonyl)amino)-4-(2,4,5-trifluorophenyl)butanoic Acid

42. (r)-3-((tert-butoxycarbonyl)amino)-4-(2,4,5-trifluorophenyl)butanoicacid

43. (r)-3-(t-butoxycarbonylamino)-4-(2,4,5-trifluorophenyl)butanoic Acid

44. (r)-3-(tert-butoxycarbonylamino)-4-(2,4,5-trifluorophenyl)n-butyric Acid

45. (r)-3-tert-butoxycarbonylamino-4-(2,4,5-trifluoro-phenyl)-butyric Acid

46. 3(r)-tert-butoxycarbonylamino-4-(2,4,5-trifluoro-phenyl)-butyric Acid

47. (3r)-3-[(1,1-dimethylethoxycarbonyl)amino]4(2,4,5-trifluorophenyl)butanoic Acid

48. (3r)-3-[(1,1-dimethylethoxycarbonyl)amino]4-(2,4,5-trifluorophenyl)butanoic Acid

49. (3r)-3-[n-(tert-butoxycarbonyl)amino]-4-(2,4,5-trifluorophenyl)butanoic Acid

50. (3r)-n-tert-butoxycarbonyl)-3-amino-4-(2,4,5-trifluorophenyl) Butanoic Acid

51. (r)-3-[(tert-butoxycarbonyl) Amino]-4-(2,4,5-trifluorophenyl)butanoic Acid

52. (r)-3-[(tert-butoxycarbonyl)amino]-4-(2,4,5-trifluoro-phenyl)butanoic Acid

53. (r)-3-[(tert-butyloxycarbonyl)amino]-4-(2,4,5-trifluorophenyl)butanoic Acid

54. (r)-3-[n-(tert-butoxycarbonyl)amino]-4-(2,4,5-trifluorophenyl)butanoic Acid

55. (r)-n-(tert-butoxycarbonyl)-3-amino-4-(2,4,5-trifluorophenyl)butanoic Acid

56. (r)-3-(tert-butoxycarbonyl)-4-(2,4,5-trifluorophenyl)butanoic Acid;(r)-3-((tert-butoxycarbonyl)amino)-4-(2,4,5-trifluorophenyl)butanoic Acid

57. Benzenebutanoic Acid, .beta.-(((1,1-dimethylethoxy)carbonyl)amino)-2,4,5-trifluoro-, (.beta.r)-

58. Benzenebutanoic Acid, Beta-(((1,1-dimethylethoxy)carbonyl)amino)-2,4,5-trifluoro-, (betar)-

2.4 Create Date
2006-07-29
3 Chemical and Physical Properties
Molecular Weight 333.30 g/mol
Molecular Formula C15H18F3NO4
XLogP32.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Exact Mass333.11879254 g/mol
Monoisotopic Mass333.11879254 g/mol
Topological Polar Surface Area75.6 Ų
Heavy Atom Count23
Formal Charge0
Complexity427
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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American Pharma Summit
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Boc-(R)-3-Amino-4-(2,4,5-trifluorophenyl)butanoic ...

CAS Number : 486460-00-8

End Use API :

About the Company : Anhui Haikang Pharmaceutical Co., Ltd. was established in 2009 and located in a High-tech industry park, Anqing City, Anhui Province---a famous historical and cultural city in China, ad...

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02

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Boc-(R)-3-Amino-4-(2,4,5-Trifluoro-Phenyl)- Butyri...

CAS Number : 486460-00-8

End Use API :

About the Company : Based on the excellent enzymatic technology platform, Enzymaster Chemical applies innovative technology to realize its commercial production of chiral compounds.As a wholly-owned subsid...

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03

American Pharma Summit
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BOC-(R)-3-AMINO-4-(2,4,5-TRIFLUORO-PHENYL)-BUTYRIC...

CAS Number : 486460-00-8

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About the Company : LUNA Chemicals Co.,Ltd. markets and manufactures world-class quality Active Pharmaceutical Ingredients and intermediate chemicals for generic pharmaceutical companies. Our Development T...

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American Pharma Summit
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(R)-3-(tert-butoxycarbonylamino)-4-(2,4,5,-trifluo...

CAS Number : 486460-00-8

End Use API :

About the Company : Nanjing Lift Pharmaceutical is a specialized company concentrating on the R&D, production, marketing and technical service of APIs, pharmaceutical intermediates and specialty chemicals....

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3-(Trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]tria...

CAS Number : 762240-92-6

End Use API :

About the Company : Nantong Chem-land Co., Ltd. is located in Nantong city, a developed port city which distance from Shanghai is only 1.5 hours by car. Established in 2006, we have developed quickly into ...

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06

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American Pharma Summit
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(R)-3-(tert-butoxycarbonyl)-4-(2,4,5- trifluorophe...

CAS Number : 486460-00-8

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About the Company : Ningbo Zhenlei Chemical Co.,ltd. located in ningbo city, zhejiang province. We are specializes in R&D, manufacturing and marketing. Our main product is R-3-amino-1-butanol, Sitagliptin,...

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Boc-(-3-Amino 4-(2,4,5 trifluorophenyl)-butanoic a...

CAS Number : 486460-00-8

End Use API :

About the Company : Synaptics Labs Private Limited is a young Pharmaceutical Company with a fully integrated and globally specialized in the development, production and marketing of API’s "Active Pharmac...

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