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Chemistry

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Also known as: 2-acetamido-3-(4-hydroxyphenyl)propanoic acid, 2901-77-1, N-acetyl-dl-tyrosine, N-acetyl-4-hydroxyphenylalanine, Nsc10853, Chebi:68561

Molecular Formula

C₁₁H₁₃NO₄

Molecular Weight

223.22 g/mol

InChI Key

CAHKINHBCWCHCF-UHFFFAOYSA-N

1 2D Structure

N-Acetyltyrosine

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-acetamido-3-(4-hydroxyphenyl)propanoic acid

2.1.2 InChI

InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)

2.1.3 InChI Key

CAHKINHBCWCHCF-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(=O)NC(CC1=CC=C(C=C1)O)C(=O)O

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Acetyl-l-tyrosine

2. N-acetyltyrosine, (d)-isomer

3. N-acetyltyrosine, (dl)-isomer

2.2.2 Depositor-Supplied Synonyms

1. 2-acetamido-3-(4-hydroxyphenyl)propanoic Acid

2. 2901-77-1

3. N-acetyl-dl-tyrosine

4. N-acetyl-4-hydroxyphenylalanine

5. Nsc10853

6. Chebi:68561

7. 2-acetylamino-3-(4-hydroxy-phenyl)-propionic Acid

8. Tyrosine, N-acetyl-

9. Tyrosine, N-acetyl-, L-

10. Acetyltyrosine

11. Mfcd00037190

12. Nsc-10853

13. Oprea1_187931

14. Mls004754479

15. Schembl313539

16. Chembl1972224

17. Dtxsid90859468

18. N-acetyl-4-hydroxyphenylalanine #

19. Caa90177

20. Mfcd00063038

21. Akos000130924

22. Akos022483808

23. N-acetyl-dl-tyrosine (ac-dl-tyr-oh)

24. Ncgc00186643-01

25. As-12638

26. Nci60_000201

27. Smr002530024

28. Sy006465

29. Db-052394

30. Cs-0450637

31. Ft-0629841

32. Ft-0698177

33. Ft-0771426

34. 2-acetamido-3-(4-hydroxyphenyl)propanoicacid

35. En300-94385

36. A876556

37. Aa-516/30012044

38. Alpha-(acetylamino)-4-hydroxybenzenepropanoic Acid

39. 2-(acetylamino)-3-(4-hydroxyphenyl)propanoic Acid

40. Q27137011

41. Z1269638416

42. N-alpha-acetyl-dl-tyrosine;(+/-)-2-acetylamino-3-(4-hydroxyphenyl) Propanoic Acid

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₁₃NO₄
Molecular Weight	223.22 g/mol
XLogP3	-0.2
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	223.08445790 g/mol
Monoisotopic Mass	223.08445790 g/mol
Topological Polar Surface Area	86.6 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	259
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