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CAS 5854-78-4 manufacturers and suppliers on PharmaCompass

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  • Chemistry
Tert-Butyl O-Tert-Butyl-L-Threoninate
Also known as: 5854-78-4, H-thr(tbu)-otbu, O-tert-butyl-l-threonine tert-butyl ester, Tert-butyl (2s,3r)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoate, O-tert-butylthreoninetert-butyl ester, O-tert-butyl-l-threonine-tert-butyl ester
Molecular Formula
C12H25NO3
Molecular Weight
231.33  g/mol
InChI Key
PPDIUNOGUIAFLV-BDAKNGLRSA-N

1 2D Structure

Tert-Butyl O-Tert-Butyl-L-Threoninate

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
tert-butyl (2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoate
2.1.2 InChI
InChI=1S/C12H25NO3/c1-8(15-11(2,3)4)9(13)10(14)16-12(5,6)7/h8-9H,13H2,1-7H3/t8-,9+/m1/s1
2.1.3 InChI Key
PPDIUNOGUIAFLV-BDAKNGLRSA-N
2.1.4 Canonical SMILES
CC(C(C(=O)OC(C)(C)C)N)OC(C)(C)C
2.1.5 Isomeric SMILES
C[C@H]([C@@H](C(=O)OC(C)(C)C)N)OC(C)(C)C
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 5854-78-4

2. H-thr(tbu)-otbu

3. O-tert-butyl-l-threonine Tert-butyl Ester

4. Tert-butyl (2s,3r)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoate

5. O-tert-butylthreoninetert-butyl Ester

6. O-tert-butyl-l-threonine-tert-butyl Ester

7. L-threonine, O-(1,1-dimethylethyl)-, 1,1-dimethylethyl Ester

8. Mfcd00077109

9. L-thr(tbu)-otbu

10. Schembl918459

11. Dtxsid50427041

12. Td8072

13. Zinc56961731

14. Akos015838085

15. Akos015998991

16. Tert-butyl O-tert-butyl-l-threoninate

17. Cs-w010364

18. Ds-1904

19. Hy-w009648

20. O-tert-butyl-l-threonine Tert-butyl Este

21. B3340

22. (2s,3r)-tert-butyl 2-amino-3-tert-butoxybutanoate

23. 2-methyl-2-propanyl O-(2-methyl-2-propanyl)-l-threoninate

24. O-(1,1-dimethylethyl)-l-threonine 1,1-dimethylethyl Ester

25. Tert-butyl (2s,3r)-2-amino-3-(tert-butoxy)butanoate

2.3 Create Date
2006-07-29
3 Chemical and Physical Properties
Molecular Weight 231.33 g/mol
Molecular Formula C12H25NO3
XLogP31.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Exact Mass231.18344366 g/mol
Monoisotopic Mass231.18344366 g/mol
Topological Polar Surface Area61.6 Ų
Heavy Atom Count16
Formal Charge0
Complexity238
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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