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CAS 149490-61-9
PharmaCompass
CAS 149490-61-9
Also known as: 149490-61-9, (s)-2-(butylsulfonamido)-3-(4-(4-(pyridin-4-yl)butoxy)phenyl)propanoic acid, N-butylsulfonyl-o-(4-(4-pyridinyl)butyl)-l-tyrosine, N-(n-butanesulfonyl)-o-[4-(4-pyridinyl)-butyl]-(s)-tyrosine, C22h30n2o5s, (2s)-2-(butane-1-sulfonamido)-3-{4-[4-(pyridin-4-yl)butoxy]phenyl}propanoic acid
Molecular Formula
C22H30N2O5S
Molecular Weight
434.551  g/mol
InChI Key
FRFFSBHFSQTHRE-NRFANRHFSA-N

1 2D Structure

CAS 149490-61-9

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(2S)-2-(butylsulfonylamino)-3-[4-(4-pyridin-4-ylbutoxy)phenyl]propanoic acid
2.1.2 InChI
InChI=1S/C22H30N2O5S/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18/h7-14,21,24H,2-6,15-17H2,1H3,(H,25,26)/t21-/m0/s1
2.1.3 InChI Key
FRFFSBHFSQTHRE-NRFANRHFSA-N
2.1.4 Canonical SMILES
CCCCS(=O)(=O)NC(CC1=CC=C(C=C1)OCCCCC2=CC=NC=C2)C(=O)O
2.1.5 Isomeric SMILES
CCCCS(=O)(=O)N[C@@H](CC1=CC=C(C=C1)OCCCCC2=CC=NC=C2)C(=O)O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 149490-61-9

2. (s)-2-(butylsulfonamido)-3-(4-(4-(pyridin-4-yl)butoxy)phenyl)propanoic Acid

3. N-butylsulfonyl-o-(4-(4-pyridinyl)butyl)-l-tyrosine

4. N-(n-butanesulfonyl)-o-[4-(4-pyridinyl)-butyl]-(s)-tyrosine

5. C22h30n2o5s

6. (2s)-2-(butane-1-sulfonamido)-3-{4-[4-(pyridin-4-yl)butoxy]phenyl}propanoic Acid

7. Tirofiban Impurity C

8. Schembl7416018

9. Ctk0h4418

10. Dtxsid20446264

11. Act04425

12. Anw-73181

13. Zinc22053407

14. Akos015902313

15. Ac-3478

16. Aj-80798

17. Ak106085

18. An-12934

19. Cc-32593

20. Sc-16308

21. Ax8009194

22. Db-042995

23. Kb-210985

24. Rt-014175

25. Ft-0643439

26. St24035898

27. V1605

28. 490b619

29. C-22294

30. I14-13524

31. N-butylsulfonyl-o-(4-(4-pyridinyl)butyl)-l-tyrosin

32. N-(butylsulfonyl)-o-[4-(4-pyridinyl)butyl]-l-tyrosine

33. N-(butylsulfonyl)-o-[4-pyridin-4-yl]butyl]-l-tyrosine

34. N-(butylsulfonyl)-o-[4-(4-pyridinyl) Butyl]-l-tyrosine

35. N-(butane-1-sulfonyl)-o-[4-(pyridin-4-yl)butyl]-l-tyrosine

36. (2s)-2-(butylsulfonylamino)-3-[4-[4-(4-pyridyl)butoxy]phenyl]propanoic Acid

37. 2-(butane-1-sulfonylamino)-3-[4-(4-pyridin-4-yl-butoxy)-phenyl]-popionic Acid

2.3 Create Date
2006-10-26
3 Chemical and Physical Properties
Molecular Weight 434.551 g/mol
Molecular Formula C22H30N2O5S
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count14
Exact Mass434.188 g/mol
Monoisotopic Mass434.188 g/mol
Topological Polar Surface Area114 A^2
Heavy Atom Count30
Formal Charge0
Complexity579
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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