CAS 82834-12-6

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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

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 Formula	C₁₀H₁₉NO₄
Molecular Weight	217.26 g/mol
XLogP3	-0.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	8
Exact Mass	217.13140809 g/mol
Monoisotopic Mass	217.13140809 g/mol
Topological Polar Surface Area	75.6 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	218
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1