018A613

Synopsis, Chemistry

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Also known as: 2018-61-3, Ac-phe-oh, Acetyl-l-phenylalanine, Acetylphenylalanine, N-acetylphenylalanine, L-phenylalanine, n-acetyl-

Molecular Formula

C₁₁H₁₃NO₃

Molecular Weight

207.23 g/mol

InChI Key

CBQJSKKFNMDLON-JTQLQIEISA-N

FDA UNII

NP5BT39467

N-Acetyl-D-phenylalanine is a metabolite found in or produced by Saccharomyces cerevisiae.

1 2D Structure

018A613

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-acetamido-3-phenylpropanoic acid

2.1.2 InChI

InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1

2.1.3 InChI Key

CBQJSKKFNMDLON-JTQLQIEISA-N

2.1.4 Canonical SMILES

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

2.1.5 Isomeric SMILES

CC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O

2.2 Other Identifiers

2.2.1 UNII

NP5BT39467

2.3 Synonyms

2.3.1 MeSH Synonyms

1. N-acetylphenylalanine

2. N-acetylphenylalanine, (d)-isomer

3. N-acetylphenylalanine, (d,l)-isomer, 3h-labeled

4. N-acetylphenylalanine, (l)-isomer

5. N-acetylphenylalanine, (l)-isomer, 3h-labeled

2.3.2 Depositor-Supplied Synonyms

1. 2018-61-3

2. Ac-phe-oh

3. Acetyl-l-phenylalanine

4. Acetylphenylalanine

5. N-acetylphenylalanine

6. L-phenylalanine, N-acetyl-

7. (s)-2-acetamido-3-phenylpropanoic Acid

8. L-n-acetylphenylalanine

9. (2s)-2-acetamido-3-phenylpropanoic Acid

10. Phenylalanine, N-acetyl-

11. N-acetyl-3-phenyl-l-alanine

12. Alanine, N-acetyl-3-phenyl-, L-

13. N-acetyl-l-phenalanine

14. Nsc 45699

15. Chebi:16259

16. Np5bt39467

17. Mfcd00063158

18. Unii-np5bt39467

19. Nsc-45699

20. N-ac-phenylalanine

21. 5cr

22. Einecs 217-959-8

23. N-ac-l-phe

24. N-acetyl Phenylalanine

25. N-acetyl-phenylalanine

26. N-acetyl-l-phenylalanin

27. N-acetyl L-phenylalanine

28. Maybridge1_002391

29. (2s)-2-(acetylamino)-3-phenylpropanoic Acid

30. Afalanine, (s)-

31. N-acetyl-(s)-phenylalanine

32. Chembl55743

33. Divk1c_001143

34. Schembl158613

35. Acetylphenylalanine, L-

36. Hms548e15

37. Dtxsid20883539

38. N-acetylphenylalanine, L-

39. (+)-n-acetylphenylalanine

40. Hms3264c06

41. Pharmakon1600-01506105

42. Zinc135391

43. Act07471

44. Hy-y0068

45. Ccg-46423

46. Nsc760131

47. S6362

48. (+)-n-acetyl-l-phenylalanine

49. Akos001051290

50. Akos015837745

51. Am82155

52. Cs-w020567

53. N-alpha-acetyl-dl-phenylalanine

54. Nsc-760131

55. Cds1_000103

56. Ncgc00264266-02

57. Ac-24138

58. Bp-12302

59. Ts-00391

60. (s)-2-acetylamino-3-phenyl-propionic Acid

61. C03519

62. M02987

63. Ab01209616-01

64. Ab01209616-04

65. Ab01209616_05

66. N-acetyl-l-phenylalanine, Reagentplus(r), 99%

67. 018a613

68. (s)-2-(acetylamino)-3-phenylpropanoic Acid

69. J-300205

70. Sr-01000636121-1

71. W-107639

72. Brd-k53205568-001-01-8

73. Q27101819

74. Z56968155

75. N-acetyl-l-phenylalanine, Vetec(tm) Reagent Grade, 98%

76. 545bbbe7-685f-4c55-87d5-4ab08113ece0

2.4 Create Date

2004-09-16

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₁₃NO₃
Molecular Weight	207.23 g/mol
XLogP3	0.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	207.08954328 g/mol
Monoisotopic Mass	207.08954328 g/mol
Topological Polar Surface Area	66.4 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	234
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