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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 24601-74-9, L-valine n-carboxyanhydride, (4s)-4-propan-2-yl-1,3-oxazolidine-2,5-dione, (4s)-4-(propan-2-yl)-1,3-oxazolidine-2,5-dione, L-4-isopropyl-2,5-oxazolidinedione, Mfcd03411320

Molecular Formula

C₆H₉NO₃

Molecular Weight

143.14 g/mol

InChI Key

XNCNNYXFGGTEMT-BYPYZUCNSA-N

1 2D Structure

L-Val-NCA

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(4S)-4-propan-2-yl-1,3-oxazolidine-2,5-dione

2.1.2 InChI

InChI=1S/C6H9NO3/c1-3(2)4-5(8)10-6(9)7-4/h3-4H,1-2H3,(H,7,9)/t4-/m0/s1

2.1.3 InChI Key

XNCNNYXFGGTEMT-BYPYZUCNSA-N

2.1.4 Canonical SMILES

CC(C)C1C(=O)OC(=O)N1

2.1.5 Isomeric SMILES

CC(C)[C@H]1C(=O)OC(=O)N1

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 24601-74-9

2. L-valine N-carboxyanhydride

3. (4s)-4-propan-2-yl-1,3-oxazolidine-2,5-dione

4. (4s)-4-(propan-2-yl)-1,3-oxazolidine-2,5-dione

5. L-4-isopropyl-2,5-oxazolidinedione

6. Mfcd03411320

7. Dl-valine Nca

8. L-valine Nca

9. N-carboxy-dl-valine Anhydride

10. 2,5-oxazolidinedione, 4-(1-methylethyl)-, (s)-

11. Schembl2071787

12. Dtxsid00432488

13. Amy22687

14. Zaa60174

15. Ac5719

16. Zinc72400702

17. Akos016843858

18. (s)-4-isopropyl-2,5-oxazolidinedione

19. (4s)-4-isopropyloxazolidine-2,5-dione

20. (s)-4-isopropyl-oxazolidine-2,5-dione

21. Cs-16607

22. Cs-0101223

23. 601i749

24. A817388

25. J-015585

26. 2,5-oxazolidinedione, 4-(1-methylethyl)-, (4s)-

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₆H₉NO₃
Molecular Weight	143.14 g/mol
XLogP3	0.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	143.058243149 g/mol
Monoisotopic Mass	143.058243149 g/mol
Topological Polar Surface Area	55.4 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	176
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