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

• ChemBase ID: 30243
• Molecular Formular: C12H18N2O4
• Molecular Mass: 254.28232
• Monoisotopic Mass: 254.12665707
• SMILES: N1(C(=O)NC(C1=O)CCC(=O)O)C1CCCCC1
• Canonical SMILES: OC(=O)CCC1NC(=O)N(C1=O)C1CCCCC1
• InChI: InChI=1S/C12H18N2O4/c15-10(16)7-6-9-11(17)14(12(18)13-9)8-4-2-1-3-5-8/h8-9H,1-7H2,(H,13,18)(H,15,16)
• InChIKey: RFUJQJHOZWCXIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07391223
• PubChem SID: 160993550
• PubChem CID: 6486730

CALCULATED PROPERTIES

• Acid pKa: 4.220052
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.51464427
• LogD (pH = 7.4): -2.4421303
• Log P: 0.7883397
• Molar Refractivity: 62.2413 cm^3
• Polarizability: 24.429188 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false