• 
  [Synonyms]
  BRN 2913622
  LS-15739
  DL-N-(3-Acetamido-5-methylcarbamoyl-2,4,6-triiodobenzoyl)alanine
  ALANINE, N-(3-ACETAMIDO-5-METHYLCARBAMOYL-2,4,6-TRIIODOBENZOYL)-, DL-
  57469-51-9
  
  [Structure]
  
  
  
  [ Properties Computed from Structure]
  

  Molecular Weight	684.99147 [g/mol]
  Molecular Formula	C14H14I3N3O5
  XLogP	1
  H-Bond Donor	4
  H-Bond Acceptor	5
  Rotatable Bond Count	5
  Tautomer Count	8
  Exact Mass	684.80675
  MonoIsotopic Mass	684.80675
  Topological Polar Surface Area	125
  Heavy Atom Count	25
  Formal Charge	0
  Complexity	562
  Isotope Atom Count	0
  Defined Atom StereoCenter Count	0
  Undefined Atom StereoCenter Count	1
  Defined Bond StereoCenter Count	0
  Undefined Bond StereoCenter Count	0
  Covalently-Bonded Unit Count	1

  
  [ Descriptors Computed from Structure]
  IUPAC Name: 2-[[3-acetamido-2,4,6-triiodo-5-(methylcarbamoyl)benzoyl]amino]propanoic
  acid
  Canonical SMILES: CC(C(=O)O)NC(=O)C1=C(C(=C(C(=C1I)C(=O)NC)I)NC(=O)C)I
  InChI: InChI=1/C14H14I3N3O5/c1-4(14(24)25)19-13(23)7-8(15)6(12(22)18-3)9(16)11
  (10(7)17)20-5(2)21/h4H,1-3H3,(H,18,22)(H,19,23)(H,20,21)(H,24,
  25)/f/h18-20,24H