2-{[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]amino}-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid

• ChemBase ID: 211836
• Molecular Formular: C16H15I2N3O6
• Molecular Mass: 599.11574
• Monoisotopic Mass: 598.90503122
• SMILES: N1(C(=O)N(C(=O)C(=CNC(C(=O)O)Cc2cc(c(c(c2)I)O)I)C1=O)C)C
• Canonical SMILES: CN1C(=O)N(C)C(=O)C(=CNC(C(=O)O)Cc2cc(I)c(c(c2)I)O)C1=O
• InChI: InChI=1S/C16H15I2N3O6/c1-20-13(23)8(14(24)21(2)16(20)27)6-19-11(15(25)26)5-7-3-9(17)12(22)10(18)4-7/h3-4,6,11,19,22H,5H2,1-2H3,(H,25,26)
• InChIKey: MOLLPFCWGCWKHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]amino}-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid
• IUPAC Traditional name: 2-{[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]amino}-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid

Database IDs

• PubChem SID: 164267746
• PubChem CID: 6217321

CALCULATED PROPERTIES

• Acid pKa: 2.6582541
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.67917234
• LogD (pH = 7.4): -1.7879934
• Log P: 2.0900013
• Molar Refractivity: 112.4593 cm^3
• Polarizability: 43.509556 Å^3
• Polar Surface Area: 127.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds