2-(3-benzyl-2,5-dioxoimidazolidin-4-yl)acetic acid

• ChemBase ID: 122486
• Molecular Formular: C12H12N2O4
• Molecular Mass: 248.23468
• Monoisotopic Mass: 248.07970687
• SMILES: C1(=O)NC(=O)C(N1Cc1ccccc1)CC(=O)O
• Canonical SMILES: OC(=O)CC1C(=O)NC(=O)N1Cc1ccccc1
• InChI: InChI=1S/C12H12N2O4/c15-10(16)6-9-11(17)13-12(18)14(9)7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,15,16)(H,13,17,18)
• InChIKey: ZGFOLAPQPPXIBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-benzyl-2,5-dioxoimidazolidin-4-yl)acetic acid
• IUPAC Traditional name: (3-benzyl-2,5-dioxoimidazolidin-4-yl)acetic acid
• Synonyms: 2-(3-benzyl-2,5-dioxoimidazolidin-4-yl)acetic acid

Database IDs

• PubChem SID: 162216839
• PubChem CID: 16394960

CALCULATED PROPERTIES

• Acid pKa: 4.135855
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.954697
• LogD (pH = 7.4): -2.6518688
• Log P: 0.42488104
• Molar Refractivity: 61.0847 cm^3
• Polarizability: 23.672457 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true