CAS 5854-78-4

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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

CAS 5854-78-4

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 Formula	C₁₂H₂₅NO₃
Molecular Weight	231.33 g/mol
XLogP3	1.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Exact Mass	231.18344366 g/mol
Monoisotopic Mass	231.18344366 g/mol
Topological Polar Surface Area	61.6 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	238
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

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