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2D Structure
Also known as: 30315-46-9, (s)-3-tert-butylamino-1,2-propanediol, (2s)-3-(tert-butylamino)propane-1,2-diol, (s)-(-)-3-tert-butylamino-1,2-propanediol, (s)-(-)-3-(t-butylamino)-1,2-propanediol, Zuw27bjs8s
Molecular Formula
C7H17NO2
Molecular Weight
147.22  g/mol
InChI Key
JWBMVCAZXJMSOX-LURJTMIESA-N
FDA UNII
ZUW27BJS8S

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(2S)-3-(tert-butylamino)propane-1,2-diol
2.1.2 InChI
InChI=1S/C7H17NO2/c1-7(2,3)8-4-6(10)5-9/h6,8-10H,4-5H2,1-3H3/t6-/m0/s1
2.1.3 InChI Key
JWBMVCAZXJMSOX-LURJTMIESA-N
2.1.4 Canonical SMILES
CC(C)(C)NCC(CO)O
2.1.5 Isomeric SMILES
CC(C)(C)NC[C@@H](CO)O
2.2 Other Identifiers
2.2.1 UNII
ZUW27BJS8S
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 30315-46-9

2. (s)-3-tert-butylamino-1,2-propanediol

3. (2s)-3-(tert-butylamino)propane-1,2-diol

4. (s)-(-)-3-tert-butylamino-1,2-propanediol

5. (s)-(-)-3-(t-butylamino)-1,2-propanediol

6. Zuw27bjs8s

7. 1,2-propanediol, 3-[(1,1-dimethylethyl)amino]-, (s)-

8. (s)-1-tert-butylamino-2,3-propanediol

9. 1-tert-butylamino-2,3-propanediol, (s)-

10. (s)-3-(tert-butylamino)-1,2-propanediol

11. Einecs 250-125-1

12. 1,2-propanediol, 3-[(1,1-dimethylethyl)amino]-, (2s)-

13. 1,2-propanediol, 3-((1,1-dimethylethyl)amino)-, (2s)-

14. Mfcd00190165

15. Unii-zuw27bjs8s

16. S-(-)-3-(3-tert-butylamino)-1,2-propanediol

17. Schembl283339

18. Jwbmvcazxjmsox-lurjtmiesa-

19. Dtxsid301233287

20. Zinc403194

21. Akos015838030

22. Ac-8486

23. Cs-w018205

24. Ac-32128

25. As-69282

26. (s)-(-)3-tert-butylamino-1,2-propanediol

27. (s)-1-tert.butylamino-2,3-dihydroxypropane

28. (s)-1-tert.butylamino-2,3-dihydroxy-propane

29. D70110

30. 315b469

31. A820318

32. 1-tert-butylamino-2,3-propanediol, (-)-

33. W-106951

34. (2s)-3-[(1,1-dimethylethyl)amino]-1,2-propanediol

35. (2s)-3-[(1,1-dimethylethyl)amino]propane-1,2-diol

36. (s)-(-)-3-tert-butylamino-1,2-propanediol, 97%

37. Tert-butyl-[(2s)-2,3-dihydroxypropyl]ammonium;(s)-3-(tert-butylamino)-1,2-propanediol

2.4 Create Date
2005-07-19
3 Chemical and Physical Properties
Molecular Weight 147.22 g/mol
Molecular Formula C7H17NO2
XLogP3-0.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass147.125928785 g/mol
Monoisotopic Mass147.125928785 g/mol
Topological Polar Surface Area52.5 Ų
Heavy Atom Count10
Formal Charge0
Complexity88.1
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1