1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[4-[(1R)-1-hydroxy-2-(methylamino)ethyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate

2.1.2 InChI

InChI=1S/C17H25NO5/c1-10(2)16(20)22-14-7-6-12(13(19)9-18-5)8-15(14)23-17(21)11(3)4/h6-8,10-11,13,18-19H,9H2,1-5H3/t13-/m0/s1

2.1.3 InChI Key

XUROVJXCRSDXKR-ZDUSSCGKSA-N

2.2 Other Identifiers

2.2.1 UNII

3ZU4LVA3G9

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 3zu4lva3g9

2. 2735735-23-4

3. Aqep-09

4. Aqst-109

5. Refchem:1083389

6. Diisobutyryl Epinephrine

7. Diisobutyryl L-epinephrine

8. Unii-3zu4lva3g9

9. Propanoic Acid, 2-methyl-, 1,1'-(4-((1r)-1-hydroxy-2-(methylamino)ethyl)-1,2-phenylene) Ester

10. Dibutepinephrina

11. Propanoic Acid, 2-methyl-, 1,1'-[4-[(1r)-1-hydroxy-2-(methylamino)ethyl]-1,2-phenylene] Ester

12. Dibutepinephrine [inn]

13. Dibutepinephrine (usan/inn)

14. Dibutepinephrine [usan]

15. Orb1942206

16. Chembl5314457

17. Glxc-26821

18. Da-52511

19. Hy-152862

20. Cs-0641190

21. D12934

22. 4-[(1r)-1-hydroxy-2-(methylamino)ethyl]-1,2-phenylene Bis(2-methylpropanoate)

2.4 Create Date

2022-05-12

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₂₅NO₅
Molecular Weight	323.4 g/mol
XLogP3	2.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	9
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	84.9
Heavy Atom Count	23
Formal Charge	0
Complexity	396
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

Dibutepinephrine