4-({[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]amino}methyl)benzoic acid

• ChemBase ID: 74587
• Molecular Formular: C15H15NO6
• Molecular Mass: 305.2827
• Monoisotopic Mass: 305.08993721
• SMILES: O1C(=O)C(=CNCc2ccc(cc2)C(=O)O)C(=O)OC1(C)C
• Canonical SMILES: OC(=O)c1ccc(cc1)CNC=C1C(=O)OC(OC1=O)(C)C
• InChI: InChI=1S/C15H15NO6/c1-15(2)21-13(19)11(14(20)22-15)8-16-7-9-3-5-10(6-4-9)12(17)18/h3-6,8,16H,7H2,1-2H3,(H,17,18)
• InChIKey: QPBKTCPUVGQYHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]amino}methyl)benzoic acid
• IUPAC Traditional name: 4-({[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]amino}methyl)benzoic acid
• Synonyms: 4-({[(4,4-dimethyl-2,6-dioxo-3,5-dioxanylidene)methyl]amino}methyl)benzoic acid

Database IDs

• MDL Number: MFCD01567561
• PubChem SID: 162039506
• PubChem CID: 820500

CALCULATED PROPERTIES

• Acid pKa: 4.066126
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.43487462
• LogD (pH = 7.4): -1.2386022
• Log P: 1.8818598
• Molar Refractivity: 75.8871 cm^3
• Polarizability: 29.194052 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true