2-[4-methyl-4-(3-methylbutyl)-2,5-dioxoimidazolidin-1-yl]acetic acid

• ChemBase ID: 241457
• Molecular Formular: C11H18N2O4
• Molecular Mass: 242.27162
• Monoisotopic Mass: 242.12665707
• SMILES: N1(C(=O)NC(C1=O)(CCC(C)C)C)CC(=O)O
• Canonical SMILES: CC(CCC1(C)NC(=O)N(C1=O)CC(=O)O)C
• InChI: InChI=1S/C11H18N2O4/c1-7(2)4-5-11(3)9(16)13(6-8(14)15)10(17)12-11/h7H,4-6H2,1-3H3,(H,12,17)(H,14,15)
• InChIKey: GGWVPJWQTBHVFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-methyl-4-(3-methylbutyl)-2,5-dioxoimidazolidin-1-yl]acetic acid
• IUPAC Traditional name: [4-methyl-4-(3-methylbutyl)-2,5-dioxoimidazolidin-1-yl]acetic acid
• Synonyms: [4-methyl-4-(3-methylbutyl)-2,5-dioxoimidazolidin-1-yl]acetic acid

Database IDs

• MDL Number: MFCD06655235
• PubChem SID: 164297367
• PubChem CID: 4961607

CALCULATED PROPERTIES

• Acid pKa: 3.9774606
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5794856
• LogD (pH = 7.4): -2.2202284
• Log P: 0.9516479
• Molar Refractivity: 59.5092 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): 0.542

Product Information

• Purity: 95%