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Also known as: 86978-24-7, (z)-2-(2-tert-butoxycarbonylaminothiazol-4-yl)-2-pentenoic acid, (z)-2-(2-t-butoxycarbonylaminothiazol-4-yl)-2-pentenoic acid, (z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]pent-2-enoic acid, (z)-2-[[(1,1-dimethylethoxy)carbonyl]amino]-alpha-propylidene-4-thiazoleacetic acid, Btpa
Molecular Formula
C13H18N2O4S
Molecular Weight
298.36  g/mol
InChI Key
XIXNSLABECPEMI-VURMDHGXSA-N

CAS 86978-24-7
1 2D Structure

CAS 86978-24-7

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

4. (z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]pent-2-enoic Acid

5. (z)-2-[[(1,1-dimethylethoxy)carbonyl]amino]-alpha-propylidene-4-thiazoleacetic Acid

6. Btpa

7. Eatb

8. (z)-2-(2-((tert-butoxycarbonyl)amino)-thiazol-4-yl)pent-2-enoic Acid

9. (z)-2-(2-t-butoxycarbonylamino-4-thiazolyl)pent-2-enoic Acid

10. Ec 430-100-3

11. Schembl4755227

12. Schembl4755230

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

14. Amy22347

15. Bcp22683

16. (z)-2-(2-((tert-butoxycarbonyl)amino)thiazol-4-yl)pent-2-enoicacid

17. Mfcd08458237

18. Zinc21300534

19. Akos015896643

20. Bcp9000634

21. Ds-1869

22. Cs-0153944

23. 978b247

24. A841894

25. J-502579

26. (z)-2-(2-(boc-amino)thiazol-4-yl)pent-2-enoic Acid

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

28. (2z)-2-(2-{[(tert-butoxy)carbonyl]amino}-1,3-thiazol-4-yl)pent-2-enoic Acid

29. 2-[2-(tert-butoxycarbonylamino)thiazol-4-yl]pent-2-enoic Acid;(z)-2-(2-((tert-butoxycarbonyl)amino)thiazol-4-yl)pent-2-enoic Acid

2.3 Create Date
2006-10-25
3 Chemical and Physical Properties
Molecular Weight 298.36 g/mol
Molecular Formula C13H18N2O4S
XLogP32.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass298.09872823 g/mol
Monoisotopic Mass298.09872823 g/mol
Topological Polar Surface Area117 Ų
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

BUILDING BLOCK

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