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Also known as: 82834-12-6, N-[(s)-1-carbethoxy-1-butyl]-(s)-alanine, N-[(s)-1-carbethoxybutyl]-(s)-alanine, N-[(s)-ethoxycarbonyl-1-butyl]-(s)-alanine, N-[(s)-1-carbethoxy-1-butyl]-l-alanine, (2s)-2-[[(2s)-1-ethoxy-1-oxopentan-2-yl]amino]propanoic acid
Molecular Formula
C10H19NO4
Molecular Weight
217.26  g/mol
InChI Key
AUVAVXHAOCLQBF-YUMQZZPRSA-N

CAS 82834-12-6
1 2D Structure

CAS 82834-12-6

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propanoic acid
2.1.2 InChI
InChI=1S/C10H19NO4/c1-4-6-8(10(14)15-5-2)11-7(3)9(12)13/h7-8,11H,4-6H2,1-3H3,(H,12,13)/t7-,8-/m0/s1
2.1.3 InChI Key
AUVAVXHAOCLQBF-YUMQZZPRSA-N
2.1.4 Canonical SMILES
CCCC(C(=O)OCC)NC(C)C(=O)O
2.1.5 Isomeric SMILES
CCC[C@@H](C(=O)OCC)N[C@@H](C)C(=O)O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 82834-12-6

2. N-[(s)-1-carbethoxy-1-butyl]-(s)-alanine

3. N-[(s)-1-carbethoxybutyl]-(s)-alanine

4. N-[(s)-ethoxycarbonyl-1-butyl]-(s)-alanine

5. N-[(s)-1-carbethoxy-1-butyl]-l-alanine

6. (2s)-2-[[(2s)-1-ethoxy-1-oxopentan-2-yl]amino]propanoic Acid

7. L-norvaline, N-[(1s)-1-carboxyethyl]-, 1-ethyl Ester

8. ((s)-1-ethoxy-1-oxopentan-2-yl)-l-alanine

9. N-((s)-1-carbethoxybutyl)-(s)-alanine

10. N-((s)-1-carbethoxy-1-butyl)-(s)-alanine

11. Mfcd07782126

12. (2s)-2-{[(2s)-1-ethoxy-1-oxopentan-2-yl]amino}propanoic Acid

13. Schembl300278

14. Amy3398

15. Dtxsid50434230

16. Zinc9489237

17. Akos015892676

18. N-((s)-1-carbethoxybutyl)-l-alanine

19. N-((s)-1-carbetoxybutyl)-(s)-alanine

20. As-70546

21. Hy-20303

22. N-(1-(s)-ethoxycarbonylbutyl)-l-alanine

23. Cs-0003964

24. (s)-n-[(s)-1-(ethoxycarbonyl)butyl]alanine

25. F14491

26. N-[1-(s)-ethoxycarbonyl-1-butyl]-(s)-alanine

27. 834e126

28. N-[(2s)-1-ethoxy-1-oxo-2-pentanyl]-l-alanine

29. N-[(2s)-1-ethoxy-1-oxopentan-2-yl]-l-alanine

30. N-[(s)-1-ethoxy-1-oxopentane-2-yl]-l-alanine

31. Q-201439

32. (s)-2-((s)-1-ethoxy-1-oxopentan-2-ylamino)propanoic Acid

2.3 Create Date
2006-10-25
3 Chemical and Physical Properties
Molecular Weight 217.26 g/mol
Molecular Formula C10H19NO4
XLogP3-0.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Exact Mass217.13140809 g/mol
Monoisotopic Mass217.13140809 g/mol
Topological Polar Surface Area75.6 Ų
Heavy Atom Count15
Formal Charge0
Complexity218
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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