Disofenin

Synopsis, Chemistry

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Also known as: 65717-97-7, N-(2,6-diisopropylphenylcarbamoylmethyl)iminodiacetic acid, Disida; disofenin, N-(2,6-diisopropylphenyl-carbamoylmethyl)iminodiacetic acid, 2-[carboxymethyl-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]amino]acetic acid, 4v891lh5nb

Molecular Formula

C₁₈H₂₆N₂O₅

Molecular Weight

350.4 g/mol

InChI Key

UDUSOMRJOPCWHT-UHFFFAOYSA-N

FDA UNII

4V891LH5NB

1 2D Structure

Disofenin

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[carboxymethyl-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]amino]acetic acid

2.1.2 InChI

InChI=1S/C18H26N2O5/c1-11(2)13-6-5-7-14(12(3)4)18(13)19-15(21)8-20(9-16(22)23)10-17(24)25/h5-7,11-12H,8-10H2,1-4H3,(H,19,21)(H,22,23)(H,24,25)

2.1.3 InChI Key

UDUSOMRJOPCWHT-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)C1=C(C(=CC=C1)C(C)C)NC(=O)CN(CC(=O)O)CC(=O)O

2.2 Other Identifiers

2.2.1 UNII

4V891LH5NB

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 65717-97-7

2. N-(2,6-diisopropylphenylcarbamoylmethyl)iminodiacetic Acid

3. Disida; Disofenin

4. N-(2,6-diisopropylphenyl-carbamoylmethyl)iminodiacetic Acid

5. 2-[carboxymethyl-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]amino]acetic Acid

6. 4v891lh5nb

7. ((((2,6-diisopropylphenyl)carbamoyl)methyl)imino)diacetic Acid

8. N-[[2,6-diisopropylphenylcarbamoyl]methyl]imino

9. Glycine, N-(2-((2,6-bis(1-methylethyl)phenyl)amino)-2-oxoethyl)-n-(carboxymethyl)-

10. Disofenine

11. Disofenino

12. Disofeninum

13. 2,2'-((2-((2,6-diisopropylphenyl)amino)-2-oxoethyl)azanediyl)diacetic Acid

14. Dsida

15. Disofenine [inn-french]

16. Disofeninum [inn-latin]

17. Disofenino [inn-spanish]

18. Unii-4v891lh5nb

19. Disofenin [usan:inn:ban]

20. Disofenin [inn]

21. Disofenin [ii]

22. Disofenin [mi]

23. Disofenin (usan/inn)

24. Disofenin [usan]

25. Disofenin [vandf]

26. Mls006010642

27. Schembl135703

28. Zinc1317

29. Chembl1615780

30. Dtxsid90215924

31. Chebi:135480

32. Mfcd00056689

33. Akos017343112

34. Smr001550304

35. Ft-0629092

36. D03873

37. Sr-01000944437

38. Sr-01000944437-1

39. Q27260556

40. 2,2'-((2-((2,6-diisopropylphenyl)amino)-2-oxoethyl)azanediyl)diaceticacid

41. 2,2'-(2-(2,6-diisopropylphenylamino)-2-oxoethylazanediyl)diacetic Acid

42. 2-[carboxymethyl-[2-(2,6-diisopropylanilino)-2-oxo-ethyl]amino]acetic Acid

43. N-2(2,6-diisopropylphenyl-carbamoylmethyl)iminodiacetic Acid (disofenin

44. Disofenin, Disofenin (n-(2,6-diisopropylphenyl-carbamoylmethyl)-iminodiacetic Acid)

2.4 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₂₆N₂O₅
Molecular Weight	350.4 g/mol
XLogP3	-0.6
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	9
Exact Mass	350.18417193 g/mol
Monoisotopic Mass	350.18417193 g/mol
Topological Polar Surface Area	107 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	446
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