CAS 5854-78-4

Interquim comes from an international group of 50 companies active in the pharma, hospital, diagnostics, fine chemicals & feed sectors.

Virtual Booth

Contact Supplier

Rusan Pharma: Over 30 years of specializing in the treatment of Addiction and Pain Management.

CHEMISTRY

Discover Molecule Insights

Chemistry

Click the arrow to open the dropdown

Click the button for full data set

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

CAS 5854-78-4 manufacturers and suppliers on PharmaCompass

CHEMISTRY

Discover Molecule Insights

What are you looking for?