CAS 162358-08-9

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Also known as: 162358-08-9, Diethyl 2-acetamido-2-[2-(4-octylphenylethyl)malonate, Diethyl 2-acetamido-2-[2-(4-octylphenyl)ethyl]propanedioate, Diethyl 2-(acetamido)-2-(2-(4-octylphenyl)ethyl)propanedioate, Fingolimod impurity 3, Propanedioic acid, (acetylamino)[2-(4-octylphenyl)ethyl]-, diethyl ester

Molecular Formula

C₂₅H₃₉NO₅

Molecular Weight

433.6 g/mol

InChI Key

RYOKCHIAMHPMLV-UHFFFAOYSA-N

1 2D Structure

CAS 162358-08-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

diethyl 2-acetamido-2-[2-(4-octylphenyl)ethyl]propanedioate

2.1.2 InChI

InChI=1S/C25H39NO5/c1-5-8-9-10-11-12-13-21-14-16-22(17-15-21)18-19-25(26-20(4)27,23(28)30-6-2)24(29)31-7-3/h14-17H,5-13,18-19H2,1-4H3,(H,26,27)

2.1.3 InChI Key

RYOKCHIAMHPMLV-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCCCCCCCC1=CC=C(C=C1)CCC(C(=O)OCC)(C(=O)OCC)NC(=O)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 162358-08-9

2. Diethyl 2-acetamido-2-[2-(4-octylphenylethyl)malonate

3. Diethyl 2-acetamido-2-[2-(4-octylphenyl)ethyl]propanedioate

4. Diethyl 2-(acetamido)-2-(2-(4-octylphenyl)ethyl)propanedioate

5. Fingolimod Impurity 3

6. Propanedioic Acid, (acetylamino)[2-(4-octylphenyl)ethyl]-, Diethyl Ester

7. Schembl903628

8. Dtxsid40431738

9. Bcp14874

10. Ex-a1405

11. Mfcd09840446

12. Zinc72399700

13. Akos016003754

14. Propanedioic Acid,2-(acetylamino)-2-[2-(4-octylphenyl)ethyl]-, 1,3-diethyl Ester

15. Ac-25902

16. Bs-49455

17. Am20030094

18. Ft-0666727

19. Diethyl Acetamido-2-(4-octylphenyl)ethylmalonate

20. Diethyl2-acetamido-2-(4-octylphenethyl)malonate

21. J-009929

22. Diethyl Acetamido[2-(4-octylphenyl)ethyl]propanedioate

23. Diethyl 2-acetamido-2-[2-(4-octylphenyl)ethyl]malonate

24. (4-octylphenethyl)(acetylamino)malonic Acid Diethyl Ester

25. Diethyl 2-acetamido-2-(2-(4-octylphenyl)ethyl)propandioate

26. 2-(acetylamino)-2-(2-(4-octylphenyl)ethyl)propanedioic Acid Diethyl Ester

27. 2-(acetylamino)-2-[2(4-octylphenyl)ethyl]propanedioic Acid Diethylester

28. Diethyl 2-acetamido-2-(4-octylphenethyl)malonate; Fingolimod Impurity 3

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₂₅H₃₉NO₅
Molecular Weight	433.6 g/mol
XLogP3	6.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	17
Exact Mass	433.28282334 g/mol
Monoisotopic Mass	433.28282334 g/mol
Topological Polar Surface Area	81.7 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	522
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1