CAS 18835-59-1

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Also known as: 18835-59-1, (s)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid dihydrate, 3,5-diiodotyrosine dihydrate, 312693-60-0, 3 5-diiodo-l-tyrosine dihydrate 98, (2s)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid;dihydrate

Molecular Formula

C₉H₁₃I₂NO₅

Molecular Weight

469.01 g/mol

InChI Key

YWAGQOOMOOUEGY-KLXURFKVSA-N

1 2D Structure

CAS 18835-59-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid;dihydrate

2.1.2 InChI

InChI=1S/C9H9I2NO3.2H2O/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15;;/h1-2,7,13H,3,12H2,(H,14,15);2*1H2/t7-;;/m0../s1

2.1.3 InChI Key

YWAGQOOMOOUEGY-KLXURFKVSA-N

2.1.4 Canonical SMILES

C1=C(C=C(C(=C1I)O)I)CC(C(=O)O)N.O.O

2.1.5 Isomeric SMILES

C1=C(C=C(C(=C1I)O)I)C[C@@H](C(=O)O)N.O.O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 18835-59-1

2. (s)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoic Acid Dihydrate

3. 3,5-diiodotyrosine Dihydrate

4. 312693-60-0

5. 3 5-diiodo-l-tyrosine Dihydrate 98

6. (2s)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoic Acid;dihydrate

7. (s)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)-propanoic Acid Dihydrate

8. Mfcd00150275

9. 2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoic Acid Hydrate

10. 3,5-dijodtyrosindihydrat

11. L-tyrosine, 3,5-diiodo-, Hydrate (1:2)

12. Schembl1741366

13. Dtxsid501017673

14. 3,5-diiodo-l-tyrosine Monohydrate

15. (s)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoicaciddihydrate

16. Ac8518

17. S3958

18. Akos015855413

19. Akos015889879

20. Am83106

21. Ccg-269440

22. Cs-w008437

23. Hy-w008437

24. 3,5-diiodo-4-hydroxy-beta-phenylalanine

25. Ac-24049

26. Ac-27044

27. As-12549

28. Db-128150

29. D-3800

30. A820157

31. A880520

32. J-012136

33. 2-azaniumyl-3-(3,5-diiodo-4-oxido-phenyl)propanoate

34. 3,5-diiodo-l-tyrosine Hydrate, 98% (dry Wt.), May Contain Up To Ca 10% Water (h-l-tyr(3,5-dii)-oh.2h2o)

2.3 Create Date

2005-07-19

3 Chemical and Physical Properties

Molecular Formula	C₉H₁₃I₂NO₅
Molecular Weight	469.01 g/mol
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Exact Mass	468.88832 g/mol
Monoisotopic Mass	468.88832 g/mol
Topological Polar Surface Area	85.6 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	227
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	3