3-{[5-(2,4-difluorophenyl)-2-hydroxy-3-iodophenyl]formamido}propanoic acid

• ChemBase ID: 5592
• Molecular Formular: C16H12F2INO4
• Molecular Mass: 447.1720564
• Monoisotopic Mass: 446.97791231
• SMILES: O=C(O)CCNC(=O)c1cc(cc(c1O)I)c1c(F)cc(cc1)F
• Canonical SMILES: OC(=O)CCNC(=O)c1cc(cc(c1O)I)c1ccc(cc1F)F
• InChI: InChI=1S/C16H12F2INO4/c17-9-1-2-10(12(18)7-9)8-5-11(15(23)13(19)6-8)16(24)20-4-3-14(21)22/h1-2,5-7,23H,3-4H2,(H,20,24)(H,21,22)
• InChIKey: YZQVXOZCPWWABX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[5-(2,4-difluorophenyl)-2-hydroxy-3-iodophenyl]formamido}propanoic acid
• IUPAC Traditional name: 3-{[5-(2,4-difluorophenyl)-2-hydroxy-3-iodophenyl]formamido}propanoic acid
• Synonyms: N-[(2',4'-DIFLUORO-4-HYDROXY-5-IODOBIPHENYL-3-YL)CARBONYL]-BETA-ALANINE

Database IDs

• PubChem SID: 99444434; 160969020
• PubChem CID: 25150856

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.035468
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.5210242
• LogD (pH = 7.4): -0.15566878
• Log P: 3.9705665
• Molar Refractivity: 91.7295 cm^3
• Polarizability: 35.51325 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.39
• LOG S: -4.13
• Solubility (Water): 3.31e-02 g/l

DETAILS

DrugBank - DB07963

Drug information: experimental