CAS 123715-02-6

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Also known as: 123715-02-6, (s)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoic acid, (s)-2,6-dimethyltyrosine, L-tyrosine, 2,6-dimethyl-, (2s)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoic acid, 2,6-dimethyltyrosine

Molecular Formula

C₁₁H₁₅NO₃

Molecular Weight

209.24 g/mol

InChI Key

LSNDLIKCFHLFKO-JTQLQIEISA-N

1 2D Structure

CAS 123715-02-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoic acid

2.1.2 InChI

InChI=1S/C11H15NO3/c1-6-3-8(13)4-7(2)9(6)5-10(12)11(14)15/h3-4,10,13H,5,12H2,1-2H3,(H,14,15)/t10-/m0/s1

2.1.3 InChI Key

LSNDLIKCFHLFKO-JTQLQIEISA-N

2.1.4 Canonical SMILES

CC1=CC(=CC(=C1CC(C(=O)O)N)C)O

2.1.5 Isomeric SMILES

CC1=CC(=CC(=C1C[C@@H](C(=O)O)N)C)O

2.2 Synonyms

2.2.1 MeSH Synonyms

1. 2',6'-dimethyltyrosine

2. 2,6-dimethyltyrosine

2.2.2 Depositor-Supplied Synonyms

1. 123715-02-6

2. (s)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoic Acid

3. (s)-2,6-dimethyltyrosine

4. L-tyrosine, 2,6-dimethyl-

5. (2s)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoic Acid

6. 2,6-dimethyltyrosine

7. L-2',6'-dimethyltyrosine

8. 2',6'-dimethyltyrosine

9. Tyrosine, 2,6-dimethyl-

10. (s)-2-amino-3-(4-hydroxy-2,6-dimethyl-phenyl)-propionic Acid

11. L-tyr(2,6-di-me)

12. Schembl38374

13. Chembl180386

14. Dtxsid80154070

15. Amy37550

16. Zinc6069971

17. Mfcd06659984

18. Akos015890661

19. Cs-w000665

20. Hy-w000665

21. Mg-0721

22. 715a026

23. Q27459305

24. (s)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoicacid

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₁₅NO₃
Molecular Weight	209.24 g/mol
XLogP3	-1
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	209.10519334 g/mol
Monoisotopic Mass	209.10519334 g/mol
Topological Polar Surface Area	83.6 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	220
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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