2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoic acid

• ChemBase ID: 16777
• Molecular Formular: C8H12N2O4
• Molecular Mass: 200.19188
• Monoisotopic Mass: 200.07970687
• SMILES: N1(C(=O)NC(C1=O)(C)C)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(N1C(=O)NC(C1=O)(C)C)C
• InChI: InChI=1S/C8H12N2O4/c1-4(5(11)12)10-6(13)8(2,3)9-7(10)14/h4H,1-3H3,(H,9,14)(H,11,12)
• InChIKey: SSOROUYGIXEUHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoic acid
• IUPAC Traditional name: 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoic acid
• Synonyms: 2-(4,4-Dimethyl-2,5-dioxo-imidazolidin-1-yl)-propionic acid

Database IDs

• MDL Number: MFCD07186344
• PubChem SID: 160980084
• PubChem CID: 3154174

CALCULATED PROPERTIES

• Acid pKa: 3.6793597
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0051463
• LogD (pH = 7.4): -3.8896172
• Log P: -0.17826672
• Molar Refractivity: 45.7285 cm^3
• Polarizability: 17.867834 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false