3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoic acid

• ChemBase ID: 16072
• Molecular Formular: C8H12N2O4
• Molecular Mass: 200.19188
• Monoisotopic Mass: 200.07970687
• SMILES: N1(C(=O)NC(C1=O)(C)C)CCC(=O)O
• Canonical SMILES: OC(=O)CCN1C(=O)NC(C1=O)(C)C
• InChI: InChI=1S/C8H12N2O4/c1-8(2)6(13)10(7(14)9-8)4-3-5(11)12/h3-4H2,1-2H3,(H,9,14)(H,11,12)
• InChIKey: TWIDPXDENRHUJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoic acid
• IUPAC Traditional name: 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoic acid
• Synonyms: 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoic acid; 3-(4,4-Dimethyl-2,5-dioxo-imidazolidin-1-yl)-propionic acid

Database IDs

• CAS Number: 90197-83-4
• MDL Number: MFCD06655400
• PubChem SID: 160979379
• PubChem CID: 3154173

CALCULATED PROPERTIES

• Acid pKa: 4.1430173
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8823131
• LogD (pH = 7.4): -3.5811417
• Log P: -0.5100182
• Molar Refractivity: 45.934 cm^3
• Polarizability: 17.867834 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false