S-Benzoylmercaptoacetyltriglycine

Synopsis, Chemistry

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Also known as: 103725-47-9, S-benzoylmercaptoacetyltriglycine, Mp-600, 9nv2sr34p8, Betiatide (usan), Glycine, n-(n-(n-((benzoylthio)acetyl)glycyl)glycyl)

Molecular Formula

C₁₅H₁₇N₃O₆S

Molecular Weight

367.4 g/mol

InChI Key

VDPYMEBVIDZKMD-UHFFFAOYSA-N

FDA UNII

9NV2SR34P8

1 2D Structure

S-Benzoylmercaptoacetyltriglycine

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[[2-[[2-[(2-benzoylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetic acid

2.1.2 InChI

InChI=1S/C15H17N3O6S/c19-11(16-6-12(20)18-8-14(22)23)7-17-13(21)9-25-15(24)10-4-2-1-3-5-10/h1-5H,6-9H2,(H,16,19)(H,17,21)(H,18,20)(H,22,23)

2.1.3 InChI Key

VDPYMEBVIDZKMD-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Other Identifiers

2.2.1 UNII

9NV2SR34P8

2.3 Synonyms

2.3.1 MeSH Synonyms

1. S-benzoyl-mag3

2. S-benzoylmercaptoacetyltriglycine

2.3.2 Depositor-Supplied Synonyms

1. 103725-47-9

2. S-benzoylmercaptoacetyltriglycine

3. Mp-600

4. 9nv2sr34p8

5. Betiatide (usan)

6. Glycine, N-(n-(n-((benzoylthio)acetyl)glycyl)glycyl)

7. Ncgc00182993-01

8. Betiatide [usan]

9. Glycine, N-(n-(n-((benzoylthio)acetyl)glycyl)glycyl)-

10. N-(n-(n-(mercaptoacetyl)glycyl)glycyl)glycine Benzoate (ester)

11. Thiobenzoic Acid, S-ester With N-(n-(n-(mercaptoacetyl)glycyl)glycyl)glycine

12. Unii-9nv2sr34p8

13. Betiatide [usan:inn:ban]

14. S-benzoyl-mag3

15. S-benzoyl Mag3

16. Mp 600

17. Benzoylmercaptoacetylglycylglycylglycine

18. Betiatide [inn]

19. Betiatide [who-dd]

20. 2-[[2-[[2-[(2-benzoylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetic Acid

21. Dsstox_cid_28714

22. Dsstox_rid_82983

23. Dsstox_gsid_48788

24. S-benzylmercaptoacetyltriglycine

25. Schembl1055212

26. Chembl3183117

27. Dtxsid3048788

28. Chebi:136015

29. Zinc6095847

30. Tox21_113265

31. Mfcd00868930

32. Akos016340732

33. S-benzoyl-mag-3 > 95 %

34. Db14082

35. Fc-2081

36. Ss-4620

37. Cas-103725-47-9

38. Ft-0716153

39. N-[(benzoylthio)-acetyl]glycylglycyl-glycine

40. N-[2-(benzoylthio)acetyl]-gly-gly-gly-oh

41. D03105

42. Q27272797

43. 1,4,7,10-tetraoxo-1-phenyl-2-thia-5,8,11-triazatridecan-13-oic Acid

2.4 Create Date

2005-08-09

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₁₇N₃O₆S
Molecular Weight	367.4 g/mol
XLogP3	-0.1
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	10
Exact Mass	367.08380644 g/mol
Monoisotopic Mass	367.08380644 g/mol
Topological Polar Surface Area	167 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	519
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