2-[(3-butanamido-2,4,6-triiodophenyl)methyl]butanoic acid

• ChemBase ID: 130068
• Molecular Formular: C15H18I3NO3
• Molecular Mass: 641.02173
• Monoisotopic Mass: 640.84208744
• SMILES: CCCC(=O)Nc1c(cc(c(c1I)CC(CC)C(=O)O)I)I
• Canonical SMILES: CCCC(=O)Nc1c(I)cc(c(c1I)CC(C(=O)O)CC)I
• InChI: InChI=1S/C15H18I3NO3/c1-3-5-12(20)19-14-11(17)7-10(16)9(13(14)18)6-8(4-2)15(21)22/h7-8H,3-6H2,1-2H3,(H,19,20)(H,21,22)
• InChIKey: YMOXVLQZFAUUKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-butanamido-2,4,6-triiodophenyl)methyl]butanoic acid
• IUPAC Traditional name: tyropanoic acid
• Synonyms: 2-[[2,4,6-triiodo-3-(1-oxobutylamino)phenyl]methyl]butanoic acid; Tyropanoic acid

Database IDs

• CAS Number: 27293-82-9
• PubChem SID: 162224353
• PubChem CID: 5611
• ATC CODE: V08AC09
• CHEMBL: 1201261
• Wikipedia Title: Tyropanoic_acid

CALCULATED PROPERTIES

• Acid pKa: 2.5167134
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.337704
• LogD (pH = 7.4): 2.7021012
• Log P: 6.212766
• Molar Refractivity: 115.3205 cm^3
• Polarizability: 44.653458 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false