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

• ChemBase ID: 262768
• Molecular Formular: C11H18N2O4
• Molecular Mass: 242.27162
• Monoisotopic Mass: 242.12665707
• SMILES: N1(C(=O)NC(C1=O)(CCCC)C)C(C(=O)O)C
• Canonical SMILES: CC1(CCCC)NC(=O)N(C1=O)C(C(=O)O)C
• InChI: InChI=1S/C11H18N2O4/c1-4-5-6-11(3)9(16)13(10(17)12-11)7(2)8(14)15/h7H,4-6H2,1-3H3,(H,12,17)(H,14,15)
• InChIKey: CMVLQXDMROVPSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propanoic acid
• IUPAC Traditional name: 2-(4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propanoic acid
• Synonyms: 2-(4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propanoic acid

Database IDs

• MDL Number: MFCD09048094
• PubChem SID: 164318678
• PubChem CID: 16775658

CALCULATED PROPERTIES

• Acid pKa: 3.932218
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.3412643
• LogD (pH = 7.4): -1.9632775
• Log P: 1.233393
• Molar Refractivity: 59.4545 cm^3
• Polarizability: 23.313251 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.74

Product Information

• Purity: 95%