4-Methylhippuric Acid

Synopsis, Chemistry

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Also known as: 27115-50-0, N-(4-methylbenzoyl)glycine, P-toluric acid, P-methylhippuric acid, N-(p-toluoyl)glycine, Glycine, n-(4-methylbenzoyl)-

Molecular Formula

C₁₀H₁₁NO₃

Molecular Weight

193.20 g/mol

InChI Key

NRSCPTLHWVWLLH-UHFFFAOYSA-N

FDA UNII

9QOX0DSK6F

4-Methylhippuric Acid is an isoform of methylhippuric acid where the methyl and glycine groups are bound to carbon-1 and carbon-4 on the benzene ring, respectively. Since 4-methylhippuric acid (4-MHA) is a metabolite of p-xylene, the measurement of 4-MHA in urine may be correlated to a subject's level of xylene exposure.

1 2D Structure

4-Methylhippuric Acid

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[(4-methylbenzoyl)amino]acetic acid

2.1.2 InChI

InChI=1S/C10H11NO3/c1-7-2-4-8(5-3-7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13)

2.1.3 InChI Key

NRSCPTLHWVWLLH-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Other Identifiers

2.2.1 UNII

9QOX0DSK6F

2.3 Synonyms

2.3.1 MeSH Synonyms

1. P-methylhippuric Acid

2. Para-methylhippuric Acid

2.3.2 Depositor-Supplied Synonyms

1. 27115-50-0

2. N-(4-methylbenzoyl)glycine

3. P-toluric Acid

4. P-methylhippuric Acid

5. N-(p-toluoyl)glycine

6. Glycine, N-(4-methylbenzoyl)-

7. 4-methyl Hippuric Acid

8. Hippuric Acid, P-methyl-

9. 2-[(4-methylbenzoyl)amino]acetic Acid

10. 2-(4-methylbenzamido)acetic Acid

11. Para-methylhippuric Acid

12. N-(p-toluoyl)-glycine

13. 9qox0dsk6f

14. 2-[(4-methylphenyl)formamido]acetic Acid

15. Chembl274877

16. Chebi:68552

17. (4-methyl-benzoylamino)-acetic Acid

18. N-[(4-methylphenyl)carbonyl]glycine

19. Nsc-126814

20. ((4-methylbenzoyl)amino)acetic Acid

21. [(4-methylbenzoyl)amino]acetic Acid

22. Unii-9qox0dsk6f

23. N-(p-methylbenzoyl)glycine

24. Nsc 126814

25. P-toluoylglycine

26. Einecs 248-231-8

27. Maybridge1_005796

28. Toluric Acid, P-

29. 4-methylhippuricacid

30. Oprea1_357822

31. 4-methylhippuric Acid, 98%

32. Divk1c_002084

33. Glycine,n-(4-methylbenzoyl)-

34. Schembl1285723

35. 2-(4-methylbenzamido)aceticacid

36. Hms557p10

37. Zinc51120

38. Dtxsid00181580

39. Albb-025852

40. Bbl025689

41. Bdbm50016613

42. Mfcd00020449

43. Nsc126814

44. Stk696186

45. Akos001043926

46. [(4-methylbenzoyl)amino]acetic Acid #

47. Cds1_001044

48. (4-methylbenzoylamino)acetic Acid

49. Cs-0137678

50. Ft-0619087

51. T0313

52. D95330

53. M-3784

54. Sr-01000514107

55. Sr-01000514107-1

56. (((4-methylphenyl)carbonyl)amino)acetic Acid

57. Q22132817

58. Z56899118

59. F1130-0053

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₁NO₃
Molecular Weight	193.20 g/mol
XLogP3	1.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	193.07389321 g/mol
Monoisotopic Mass	193.07389321 g/mol
Topological Polar Surface Area	66.4 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	219
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1