CAS 300-39-0

Chemistry

Chemistry

Also known as: 300-39-0, Diiodotyrosine, L-3,5-diiodotyrosine, L-diiodotyrosine, 3,5-diiodotyrosine, (s)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid

Molecular Formula

C₉H₉I₂NO₃

Molecular Weight

432.98 g/mol

InChI Key

NYPYHUZRZVSYKL-ZETCQYMHSA-N

FDA UNII

6L57Q44ZWW

A product from the iodination of MONOIODOTYROSINE. In the biosynthesis of thyroid hormones, diiodotyrosine residues are coupled with other monoiodotyrosine or diiodotyrosine residues to form T4 or T3 thyroid hormones (THYROXINE and TRIIODOTHYRONINE).

1 2D Structure

CAS 300-39-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C9H9I2NO3/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)/t7-/m0/s1

2.1.3 InChI Key

NYPYHUZRZVSYKL-ZETCQYMHSA-N

2.1.4 Canonical SMILES

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

2.1.5 Isomeric SMILES

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

2.2 Other Identifiers

2.2.1 UNII

6L57Q44ZWW

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Acid, Iodogorgoic

2. Diiodotyrosine

3. Iodogorgoic Acid

2.3.2 Depositor-Supplied Synonyms

1. 300-39-0

2. Diiodotyrosine

3. L-3,5-diiodotyrosine

4. L-diiodotyrosine

5. 3,5-diiodotyrosine

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

7. H-tyr(3,5-i2)-oh

8. (2s)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoic Acid

9. L-tyrosine, 3,5-diiodo-

10. 3,5-l-diiodotyrosine

11. 3,5-iodo-l-tyrosine

12. Dit (amino Acid)

13. H-3,5-diiodo-tyr-oh

14. Diiy

15. 3,5-diiodotyrocine

16. Tyrosine, 3,5-diiodo-, L-

17. Chebi:15768

18. Nsc 4143

19. Mfcd00016542

20. 6l57q44zww

21. Dtxsid0048680

22. Ncgc00163111-01

23. C9h9i2no3

24. Dtxcid6028606

25. Diiodotyrosine, Dl-

26. Nsc-208959

27. Cas-300-39-0

28. Diotyrosine

29. 3,5-diiodotyrosine Dl-form

30. Unii-6l57q44zww

31. Dijodtyrosin

32. Nsc-4143

33. Nsc208959

34. Nsc 208959

35. Tyi

36. Einecs 206-092-0

37. 3-5-diiodo-l-tyrosine

38. Spectrum5_001996

39. Diiodotyrosine, L-

40. Bmse000327

41. Epitope Id:122959

42. Mls000028503

43. Schembl147579

44. Diiodotyrosine [mart.]

45. Gtpl6651

46. Chembl1236469

47. Tryosine, 3,5-diiodo-

48. 3,5-diiodotyrosine, L-

49. Hms2230p17

50. 3,5-diiodotyrosine L-form

51. 4-hydroxy-3,5-diiodophenylalanine

52. Diiodotyrosine [ep Impurity]

53. Tox21_113061

54. Stl570262

55. Akos002276212

56. Tox21_113061_1

57. Am83562

58. Db03374

59. 3,5-diiodotyrosine L-form [mi]

60. Ncgc00163111-02

61. Smr000058274

62. Db-022066

63. Hy-113214

64. Cs-0059327

65. D0612

66. Ns00009267

67. 3,5-diiodo-l-tyrosine Dihydrate, Crystalline

68. C01060

69. D87842

70. En300-155423

71. Q410521

72. J-300288

73. J-300435

74. Liothyronine Sodium Impurity B [ep Impurity]

75. Z1509614134

76. (s)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoicacid

77. E33dc826-4246-4751-b348-4b31bfb6f996

2.4 Create Date

2004-09-16

3 Chemical and Physical Properties

Molecular Formula	C₉H₉I₂NO₃
Molecular Weight	432.98 g/mol
XLogP3	-0.5
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	83.6
Heavy Atom Count	15
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	1