CAS 4271-30-1

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Also known as: 4271-30-1, (s)-2-(4-aminobenzamido)pentanedioic acid, 4-aminobenzoylglutamic acid, N-(p-aminobenzoyl)glutamic acid, P-aminobenzoylglutamic acid, P-aminobenzoyl-l-glutamic acid

Molecular Formula

C₁₂H₁₄N₂O₅

Molecular Weight

266.25 g/mol

InChI Key

GADGMZDHLQLZRI-VIFPVBQESA-N

FDA UNII

9BKY99A8HJ

1 2D Structure

CAS 4271-30-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-[(4-aminobenzoyl)amino]pentanedioic acid

2.1.2 InChI

InChI=1S/C12H14N2O5/c13-8-3-1-7(2-4-8)11(17)14-9(12(18)19)5-6-10(15)16/h1-4,9H,5-6,13H2,(H,14,17)(H,15,16)(H,18,19)/t9-/m0/s1

2.1.3 InChI Key

GADGMZDHLQLZRI-VIFPVBQESA-N

2.1.4 Canonical SMILES

C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)N

2.1.5 Isomeric SMILES

C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)N

2.2 Other Identifiers

2.2.1 UNII

9BKY99A8HJ

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 4-aminobenzoylglutamic Acid

2. 4-aminobenzoylglutamic Acid, (d)-isomer

3. 4-aminobenzoylglutamic Acid, (l)-isomer Ion

4. Glutamyl-p-aminobenzoic Acid

5. N-(p-aminobenzoyl)glutamic Acid

6. P-aminobenzoylglutamate

7. P-aminobenzoylglutamic Acid

8. Pabga

9. Para-aminobenzoylglutamic Acid

2.3.2 Depositor-Supplied Synonyms

1. 4271-30-1

2. (s)-2-(4-aminobenzamido)pentanedioic Acid

3. 4-aminobenzoylglutamic Acid

4. N-(p-aminobenzoyl)glutamic Acid

5. P-aminobenzoylglutamic Acid

6. P-aminobenzoyl-l-glutamic Acid

7. H-4-abz-glu-oh

8. (2s)-2-[(4-aminobenzoyl)amino]pentanedioic Acid

9. L-n-(p-aminobenzoyl)glutamic Acid

10. L-glutamic Acid, N-(4-aminobenzoyl)-

11. Chebi:61114

12. (4-aminobenzoyl)-l-glutamic Acid

13. N-(p-aminobenzoyl)-l-glutamic Acid

14. 9bky99a8hj

15. 532-63-8

16. Chembl3278332

17. Folic Acid Impurity A

18. N-(4-aminobenzene-1-carbonyl)-l-glutamic Acid

19. 4-aminobenzoic Glutamic Acid

20. (2s)-2-[(4-aminobenzoyl)amino]pentanedioic Acid (n-(4-aminobenzoyl)-l-glutamic Acid)

21. Unii-9bky99a8hj

22. N-(4-aminobenzoyl)glutamic Acid

23. Mfcd00042821

24. Nsc-71042

25. N-4-aminobenzoyl-l-glutamic Acid

26. Einecs 224-261-7

27. Nsc 71042

28. N-(p-aminobenzoyl)glutamic Acid (van)

29. 4-aminobenzoylglutamate

30. Methotrexate Impurity K

31. Glutamic Acid, N-(p-aminobenzoyl)-, L-

32. Schembl63083

33. 4-aminobenzoyl-l-glutamic Acid

34. Dtxsid10873641

35. Bcp15199

36. Zinc1696610

37. Bdbm50542900

38. Akos010366208

39. Akos015855631

40. Cs-w012429

41. Hy-w011713

42. (p-aminobenzoyl)-l-glutamic Acid

43. Aminobenzoyl-l-glutamic Acid, P-

44. 4-aminobenzoylglutamic Acid [dsc]

45. Ds-15609

46. (-)-n-(p-aminobenzoyl)glutamic Acid

47. 4-aminobenzoylglutamic Acid [usp-rs]

48. A0442

49. Am20060626

50. Methotrexate Impurity K [ep Impurity]

51. A-5000

52. 271a301

53. A825991

54. Calcium Folinate Impurity A [ep Impurity]

55. N-(4-aminobenzoyl)-l-glutamic Acid [mi]

56. (2s)-2-[(4-aminophenyl)formamido]pentanedioic Acid

57. N-(4-aminobenzoyl)-l-glutamic Acid, >=98% (tlc)

58. Q27130821

59. (2s)-2((4-aminobenzoyl)amino)pentanedioic Acid

60. Folic Acid Impurity A, European Pharmacopoeia (ep) Reference Standard

61. 4-aminobenzoylglutamic Acid, United States Pharmacopeia (usp) Reference Standard

62. N-(4-aminobenzoyl)-l-glutamic Acid (folic Acid Imp A), Pharmaceutical Secondary Standard; Certified Reference Material

2.4 Create Date

2005-08-09

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₄N₂O₅
Molecular Weight	266.25 g/mol
XLogP3	0
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Exact Mass	266.09027155 g/mol
Monoisotopic Mass	266.09027155 g/mol
Topological Polar Surface Area	130 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	350
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