Also known as: 7377-08-4, 3-[(4-aminobenzoyl)amino]propanoic acid, 3-(4-aminobenzamido)propanoic acid, 3-(4-amino-benzoylamino)-propionic acid, 4-aminobenzoyl-beta-alanine, 4-aminobenzoyl-(beta)-alanine

Molecular Formula

C₁₀H₁₂N₂O₃

Molecular Weight

208.21 g/mol

InChI Key

VHAXWROFYVPXMZ-UHFFFAOYSA-N

FDA UNII

AB85LJQ945

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[(4-aminobenzoyl)amino]propanoic acid

2.1.2 InChI

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

2.1.3 InChI Key

VHAXWROFYVPXMZ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=CC=C1C(=O)NCCC(=O)O)N

2.2 Other Identifiers

2.2.1 UNII

AB85LJQ945

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 4-aminobenzoyl-alanine

2. 4-aminobenzoyl-beta-alanine

2.3.2 Depositor-Supplied Synonyms

1. 7377-08-4

2. 3-[(4-aminobenzoyl)amino]propanoic Acid

3. 3-(4-aminobenzamido)propanoic Acid

4. 3-(4-amino-benzoylamino)-propionic Acid

5. 4-aminobenzoyl-beta-alanine

6. 4-aminobenzoyl-(beta)-alanine

7. Ab85ljq945

8. 3-(4-aminobenzoylamino)propionic Acid

9. 3-((4-aminobenzoyl)amino)propanoic Acid

10. N-[(4-aminophenyl)carbonyl]-beta-alanine

11. 3-[(4-aminophenyl)formamido]propanoic Acid

12. N-4-(aminobenzoyl)-beta-alanine

13. Unii-ab85ljq945

14. Schembl130343

15. P-amino-n-benzoyl-beta-alanine

16. Dtxsid30224136

17. N-(4-aminobenzoyl)-

18. ?-alanine

19. Chebi:174044

20. Zinc120074

21. Bcp18194

22. Beta-alanine, N-(p-aminobenzoyl)-

23. 3-(4-aminobenzamido)propionic Acid

24. Beta-alanine, N-(4-aminobenzoyl)-

25. N-(4-aminobenzoyl)- Beta -alanine

26. Bbl004484

27. Mfcd00009805

28. Stk898998

29. 4-aminobenzoyl-.beta.-alanine

30. Akos000120590

31. Bs-4182

32. Cs-w015221

33. Hy-w014505

34. Sb78189

35. P-amino-n-benzoyl-.beta.-alanine

36. Db-055799

37. N-(4-aminobenzoyl)-.beta.-alanine

38. Bb 0242973

39. Ft-0636462

40. .beta.-alanine, N-(4-aminobenzoyl)-

41. .beta.-alanine, N-(p-aminobenzoyl)-

42. D81824

43. A837917

44. Q27273840

2.4 Create Date

2005-07-08

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₂N₂O₃
Molecular Weight	208.21 g/mol
XLogP3	0
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	208.08479225 g/mol
Monoisotopic Mass	208.08479225 g/mol
Topological Polar Surface Area	92.4 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	235
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

CAS 7377-08-4

CAS 7377-08-4

CHEMISTRY

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