2-{4-methyl-2,5-dioxo-4-[4-(propan-2-yl)phenyl]imidazolidin-1-yl}acetic acid

• ChemBase ID: 242449
• Molecular Formular: C15H18N2O4
• Molecular Mass: 290.31442
• Monoisotopic Mass: 290.12665707
• SMILES: N1(C(=O)NC(C1=O)(c1ccc(cc1)C(C)C)C)CC(=O)O
• Canonical SMILES: CC(c1ccc(cc1)C1(C)NC(=O)N(C1=O)CC(=O)O)C
• InChI: InChI=1S/C15H18N2O4/c1-9(2)10-4-6-11(7-5-10)15(3)13(20)17(8-12(18)19)14(21)16-15/h4-7,9H,8H2,1-3H3,(H,16,21)(H,18,19)
• InChIKey: OHXFUDFZXLDGAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-methyl-2,5-dioxo-4-[4-(propan-2-yl)phenyl]imidazolidin-1-yl}acetic acid
• IUPAC Traditional name: [4-(4-isopropylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetic acid
• Synonyms: 2-{4-methyl-2,5-dioxo-4-[4-(propan-2-yl)phenyl]imidazolidin-1-yl}acetic acid

Database IDs

• MDL Number: MFCD09050797
• PubChem SID: 164298359
• PubChem CID: 16778313

CALCULATED PROPERTIES

• Acid pKa: 3.6077888
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.022201262
• LogD (pH = 7.4): -1.4747417
• Log P: 1.8656434
• Molar Refractivity: 75.2894 cm^3
• Polarizability: 29.077272 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.599

Product Information

• Purity: 95%