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

• ChemBase ID: 54814
• Molecular Formular: C11H15NO6
• Molecular Mass: 257.2399
• Monoisotopic Mass: 257.08993721
• SMILES: C1(=O)OC(OC(=O)C1=CNCCCC(=O)O)(C)C
• Canonical SMILES: OC(=O)CCCNC=C1C(=O)OC(OC1=O)(C)C
• InChI: InChI=1S/C11H15NO6/c1-11(2)17-9(15)7(10(16)18-11)6-12-5-3-4-8(13)14/h6,12H,3-5H2,1-2H3,(H,13,14)
• InChIKey: IHFZSOAVVJXBFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03067922
• PubChem SID: 162059577
• PubChem CID: 50938279

CALCULATED PROPERTIES

• Acid pKa: 3.8083708
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2322847
• LogD (pH = 7.4): -2.7741692
• Log P: 0.31409064
• Molar Refractivity: 59.5573 cm^3
• Polarizability: 23.409323 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false