Dl-Theanine

Synopsis, Chemistry

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Also known as: Dl-theanine, 34271-54-0, N-ethylglutamine, Mfcd08460601, L-glutamic acid gamma-ethyl amide;ngamma-ethyl-l-glutamine, Mfcd00059653

Molecular Formula

C₇H₁₄N₂O₃

Molecular Weight

174.20 g/mol

InChI Key

DATAGRPVKZEWHA-UHFFFAOYSA-N

1 2D Structure

Dl-Theanine

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-amino-5-(ethylamino)-5-oxopentanoic acid

2.1.2 InChI

InChI=1S/C7H14N2O3/c1-2-9-6(10)4-3-5(8)7(11)12/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)

2.1.3 InChI Key

DATAGRPVKZEWHA-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCNC(=O)CCC(C(=O)O)N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Dl-theanine

2. 34271-54-0

3. N-ethylglutamine

4. Mfcd08460601

5. L-glutamic Acid Gamma-ethyl Amide;ngamma-ethyl-l-glutamine

6. Mfcd00059653

7. L-theanin

8. Nsc21308

9. L-theanine (synthetic)

10. 2-amino-5-(ethylamino)-5-oxopentanoicacid

11. Schembl290430

12. (2s)-2-azaniumyl-5-(ethylamino)-5-oxopentanoate

13. Chembl4303298

14. Dtxsid20863098

15. Dl-theanine (h-dl-gln(et)-oh)

16. Ac9268

17. Akos006230087

18. Am82647

19. Ncgc00095702-01

20. Ac-23977

21. Ls-13325

22. Sy006013

23. Sy250932

24. Db-047911

25. Ft-0628022

26. Ft-0656318

27. Ft-0695774

28. 271t540

29. A822145

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₇H₁₄N₂O₃
Molecular Weight	174.20 g/mol
XLogP3	-3.6
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	174.10044231 g/mol
Monoisotopic Mass	174.10044231 g/mol
Topological Polar Surface Area	92.4 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	170
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1