Also known as: 936630-57-8, (3r)-3-amino-4-(2,4,5-trifluorophenyl)butanoic acid, (r)-3-amino-4-(2,4,5-trifluorophenyl)butyric acid, Sitagliptin acid, Ng2pn5z4pe, (3r)-amino-4-(2,4,5-trifluorophenyl)butanoic acid

Molecular Formula

C₁₀H₁₀F₃NO₂

Molecular Weight

233.19 g/mol

InChI Key

KEFQQJVYCWLKPL-ZCFIWIBFSA-N

FDA UNII

NG2PN5Z4PE

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoic acid

2.1.2 InChI

InChI=1S/C10H10F3NO2/c11-7-4-9(13)8(12)2-5(7)1-6(14)3-10(15)16/h2,4,6H,1,3,14H2,(H,15,16)/t6-/m1/s1

2.1.3 InChI Key

KEFQQJVYCWLKPL-ZCFIWIBFSA-N

2.1.4 Canonical SMILES

C1=C(C(=CC(=C1F)F)F)CC(CC(=O)O)N

2.1.5 Isomeric SMILES

C1=C(C(=CC(=C1F)F)F)C[C@H](CC(=O)O)N

2.2 Other Identifiers

2.2.1 UNII

NG2PN5Z4PE

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 936630-57-8

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

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

4. Sitagliptin Acid

5. Ng2pn5z4pe

6. (3r)-amino-4-(2,4,5-trifluorophenyl)butanoic Acid

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

8. Sitagliptin Acid Impurity

9. Unii-ng2pn5z4pe

10. Sitagliptin Fp Impurity E

11. Schembl743022

12. Chembl4981476

13. Dtxsid60428049

14. Bcp12296

15. Zinc4242017

16. Mfcd07363507

17. Akos015890555

18. Ds-8908

19. Ac-23933

20. Cs-0012818

21. A50495

22. 630a578

23. A900118

24. (r)-3-amino-4-(2,4,5-trifluorophenyl)butanoicacid

25. Benzenebutanoic Acid, Beta-amino-2,4,5-trifluoro-

26. Q-101368

27. 3-(r)-amino-4-(2,4,5-trifluorophenyl)butanoic Acid

28. Benzenebutanoic Acid, .beta.-amino-2,4,5-trifluoro-

29. Benzenebutanoic Acid, Beta-amino-2,4,5-trifluoro-, (betar)-

30. Benzenebutanoic Acid, .beta.-amino-2,4,5-trifluoro-, (.beta.r)-

31. Sitagliptin Acid; (3r)-3-amino-4-(2,4,5-trifluorophenyl)butanoic Acid

2.4 Create Date

2006-07-29

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₀F₃NO₂
Molecular Weight	233.19 g/mol
XLogP3	-1.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	233.06636305 g/mol
Monoisotopic Mass	233.06636305 g/mol
Topological Polar Surface Area	63.3 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	252
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

CAS 936630-57-8

CAS 936630-57-8

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