CAS 486460-00-8

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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

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 Formula	C₁₅H₁₈F₃NO₄
Molecular Weight	333.30 g/mol
XLogP3	2.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	7
Exact Mass	333.11879254 g/mol
Monoisotopic Mass	333.11879254 g/mol
Topological Polar Surface Area	75.6 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	427
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1