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CAS 170749-59-4
PharmaCompass
CAS 170749-59-4
Also known as: 170749-59-4, 1-benzhydrylazetidin-3-yl 3-amino-3-iminopropanoate acetate, 3-amino-3-iminopropanoic acid 1-(diphenylmethyl)-3-azetidinyl ester acetate, Ak-59612, 1-(diphenylmethyl)azetidin-3-yl 2-carbamimidoylacetate acetate, 1-benzidlilazetidin-3-yl-3-amino-3-iminopropanoate monoacetate
Molecular Formula
C21H25N3O4
Molecular Weight
383.448  g/mol
InChI Key
DCGRISOXIFQLPD-UHFFFAOYSA-N

1 2D Structure

CAS 170749-59-4

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
acetic acid;(1-benzhydrylazetidin-3-yl) 3-amino-3-iminopropanoate
2.1.2 InChI
InChI=1S/C19H21N3O2.C2H4O2/c20-17(21)11-18(23)24-16-12-22(13-16)19(14-7-3-1-4-8-14)15-9-5-2-6-10-15;1-2(3)4/h1-10,16,19H,11-13H2,(H3,20,21);1H3,(H,3,4)
2.1.3 InChI Key
DCGRISOXIFQLPD-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC(=O)O.C1C(CN1C(C2=CC=CC=C2)C3=CC=CC=C3)OC(=O)CC(=N)N
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 170749-59-4

2. 1-benzhydrylazetidin-3-yl 3-amino-3-iminopropanoate Acetate

3. 3-amino-3-iminopropanoic Acid 1-(diphenylmethyl)-3-azetidinyl Ester Acetate

4. Ak-59612

5. 1-(diphenylmethyl)azetidin-3-yl 2-carbamimidoylacetate Acetate

6. 1-benzidlilazetidin-3-yl-3-amino-3-iminopropanoate Monoacetate

7. Q-103484

8. 1-(diphenylmethyl)azetidin-3-yl 2-carbamimidoylacetate; Acetic Acid

9. Schembl3326188

10. Ctk0h3312

11. Ks-00000elw

12. Dtxsid10670031

13. Molport-005-940-265

14. Anw-45463

15. Mfcd09032928

16. Akos015918376

17. Ac-4736

18. An-6902

19. Rl02194

20. Acm170749594

21. Or317304

22. Sy003252

23. Ax8208415

24. Kb-180582

25. Tc-134208

26. Am20030138

27. Ft-0654535

28. St24026987

29. St51055751

30. W3723

31. K-5263

32. 749b594

33. A811233

34. I14-7893

35. 1-benzidlilazetidin-3-yl-3-amino-3-iminopropanoatemonoacetate

36. Amidinoacetic Acid (1-benzhydryl-3-azetidinyl) Ester Acetate

37. Acetic Acid; (1-benzhydrylazetidin-3-yl) 3-amino-3-imino-propanoate

38. [1-(diphenylmethyl)azetidin-3-yl] 3-azanyl-3-azanylidene-propanoate; Ethanoic Acid

39. Acetic Acid--1-(diphenylmethyl)azetidin-3-yl 3-amino-3-iminopropanoate (1/1)

40. Acetic Acid; 3-amino-3-iminopropanoic Acid [1-(diphenylmethyl)-3-azetidinyl] Ester

2.3 Create Date
2010-05-14
3 Chemical and Physical Properties
Molecular Weight 383.448 g/mol
Molecular Formula C21H25N3O4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Exact Mass383.185 g/mol
Monoisotopic Mass383.185 g/mol
Topological Polar Surface Area117 A^2
Heavy Atom Count28
Formal Charge0
Complexity449
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2
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