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Overview of CAS 86978-24-7

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4CH-011697
PharmaCompass
4CH-011697
Also known as: 86978-24-7, (z)-2-(2-tert-butoxycarbonylaminothiazol-4-yl)-2-pentenoic acid, Btpa, Eatb, (z)-2-(2-t-butoxycarbonylaminothiazol-4-yl)-2-pentenoic acid, J-502579
Molecular Formula
C13H18N2O4S
Molecular Weight
298.357  g/mol
InChI Key
XIXNSLABECPEMI-VURMDHGXSA-N

1 2D Structure

4CH-011697

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]pent-2-enoic acid
2.1.2 InChI
InChI=1S/C13H18N2O4S/c1-5-6-8(10(16)17)9-7-20-11(14-9)15-12(18)19-13(2,3)4/h6-7H,5H2,1-4H3,(H,16,17)(H,14,15,18)/b8-6-
2.1.3 InChI Key
XIXNSLABECPEMI-VURMDHGXSA-N
2.1.4 Canonical SMILES
CCC=C(C1=CSC(=N1)NC(=O)OC(C)(C)C)C(=O)O
2.1.5 Isomeric SMILES
CC/C=C(/C1=CSC(=N1)NC(=O)OC(C)(C)C)\C(=O)O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 86978-24-7

2. (z)-2-(2-tert-butoxycarbonylaminothiazol-4-yl)-2-pentenoic Acid

3. Btpa

4. Eatb

5. (z)-2-(2-t-butoxycarbonylaminothiazol-4-yl)-2-pentenoic Acid

6. J-502579

7. Xixnslabecpemi-vurmdhgxsa-n

8. Ak-24709

9. Labotest-bb Lt00441039

10. Schembl4755227

11. Schembl4755230

12. Btpa:( Z )-2-(2-t-butoxycarbonylaminothiazol-4-yl)-2-pentenoic Acid

13. (z)-2-(2-tert-butoxycarbonylamino-4-thiazolyl)-2-pentenoic Acid

14. Bcp22683

15. Zinc21300534

16. Akos015896643

17. Bcp9000634

18. Ds-1869

19. Rp17634

20. Aj-78328

21. Ab0027128

22. Ax8022921

23. Db-056961

24. Tl8005645

25. 4ch-011697

26. St24020896

27. W8926

28. M-8376

29. 978b247

30. I06-2294

31. (z)-2-(2-t-butoxycarbonylaminothiazol-4- Yl) -2-pentenoic Acid

32. (z)-2-(2-tert-butoxycarbonylaminothiazol-4-yl)-2-pentenoicacid

33. (2z)-2-(2-{[(tert-butoxy)carbonyl]amino}-1,3-thiazol-4-yl)pent-2-enoic Acid

2.3 Create Date
2006-10-25
3 Chemical and Physical Properties
Molecular Weight 298.357 g/mol
Molecular Formula C13H18N2O4S
XLogP32.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass298.099 g/mol
Monoisotopic Mass298.099 g/mol
Topological Polar Surface Area117 A^2
Heavy Atom Count20
Formal Charge0
Complexity404
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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