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Chemistry

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Also known as: 343-65-7, Dl-kynurenine, 2-amino-4-(2-aminophenyl)-4-oxobutanoic acid, 3-anthraniloylalanine, 3-anthraniloyl-dl-alanine, Rac kynurenine

Molecular Formula

C₁₀H₁₂N₂O₃

Molecular Weight

208.21 g/mol

InChI Key

YGPSJZOEDVAXAB-UHFFFAOYSA-N

FDA UNII

298M20B2AU

A metabolite of the essential amino acid tryptophan metabolized via the tryptophan-kynurenine pathway.

1 2D Structure

Kynurenine Degrading Enzyme

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-amino-4-(2-aminophenyl)-4-oxobutanoic acid

2.1.2 InChI

InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)

2.1.3 InChI Key

YGPSJZOEDVAXAB-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Other Identifiers

2.2.1 UNII

298M20B2AU

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 343-65-7

2. Dl-kynurenine

3. 2-amino-4-(2-aminophenyl)-4-oxobutanoic Acid

4. 3-anthraniloylalanine

5. 3-anthraniloyl-dl-alanine

6. Rac Kynurenine

7. Alanine, 3-anthraniloyl-

8. Kynurenin

9. (+-)-kynurenine

10. (+/-)-kynurenine

11. Alanine, 3-anthraniloyl-, Dl-

12. Chebi:28683

13. 298m20b2au

14. Benzenebutanoic Acid, Alpha,2-diamino-gamma-oxo-

15. Benzenebutanoic Acid, .alpha.,2-diamino-.gamma.-oxo-

16. Alpha-2-diamino-gamma-oxobenzenebutyric Acid

17. Quinurenine

18. 3039-10-9

19. Rac-kynurenine

20. Unii-298m20b2au

21. Einecs 206-445-9

22. Spectrum_001162

23. Kynurenine [mi]

24. Kynurenine, Dl-

25. Specplus_000330

26. 2-amino-4-(2-aminophenyl)-4-oxobutanoic Acid #

27. D-2-amino-4-[2-aminophenyl]-4-oxobutanoic Acid

28. Spectrum2_001380

29. Spectrum3_000781

30. Spectrum4_001916

31. Spectrum5_000632

32. Alpha,2-diamino-gamma-oxobenzenebutanoic Acid

33. Dl-kynurenine, Free Base

34. 2-amino-4-(2-aminophenyl)-4-oxobutanoicacid

35. Schembl20874

36. Bspbio_002482

37. Kbiogr_002539

38. Kbioss_001642

39. Divk1c_006426

40. Spectrum1500879

41. Spbio_001340

42. Chembl1377927

43. Bdbm31880

44. Kbio1_001370

45. Kbio2_001642

46. Kbio2_004210

47. Kbio2_006778

48. Kbio3_001702

49. Kynurenine, (+/-)-

50. Dtxsid90861884

51. Alanine, 3-anthraniloyl- (8ci)

52. Ccg-38856

53. Dl-kynurenine, >=95.0% (nt)

54. Mfcd00025194

55. Stl453545

56. Akos015894416

57. Cs-w015220

58. Hy-w014504

59. Sdccgmls-0066734.p001

60. Dl-kynurenine Sulfate (salt) Monohydrate

61. Ncgc00017339-02

62. Ncgc00017339-03

63. Ncgc00095648-01

64. Ncgc00095648-02

65. As-12298

66. 2-amino-3-(2-aminobenzoyl)propionic Acid

67. Db-006353

68. Db-050656

69. Ft-0600276

70. Ft-0600475

71. Ft-0627925

72. 2-amino-4-(2-aminophenyl)-4-oxobutyric Acid

73. C01718

74. D86788

75. K-9000

76. K-9002

77. .alpha.-2-diamino-.gamma.-oxobenzenebutyric Acid

78. Sr-05000002450

79. Sr-05000002450-1

80. Q32908783

81. Benzenebutanoic Acid, Alpha,2-diamino-gamma-oxo- (9ci)

82. Ad0899ca-9379-461e-bd7d-45908947c589

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₂N₂O₃
Molecular Weight	208.21 g/mol
XLogP3	-2.2
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	208.08479225 g/mol
Monoisotopic Mass	208.08479225 g/mol
Topological Polar Surface Area	106 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	255
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