CAS 86978-24-7

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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

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 Formula	C₁₃H₁₈N₂O₄S
Molecular Weight	298.36 g/mol
XLogP3	2.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Exact Mass	298.09872823 g/mol
Monoisotopic Mass	298.09872823 g/mol
Topological Polar Surface Area	117 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	404
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1