2-[2,5-dioxo-3-(2-phenylethyl)imidazolidin-4-yl]acetic acid

• ChemBase ID: 122487
• Molecular Formular: C13H14N2O4
• Molecular Mass: 262.26126
• Monoisotopic Mass: 262.09535694
• SMILES: N1C(=O)N(C(C1=O)CC(=O)O)CCc1ccccc1
• Canonical SMILES: OC(=O)CC1C(=O)NC(=O)N1CCc1ccccc1
• InChI: InChI=1S/C13H14N2O4/c16-11(17)8-10-12(18)14-13(19)15(10)7-6-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,16,17)(H,14,18,19)
• InChIKey: CRYBXXLCHPUULP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2,5-dioxo-3-(2-phenylethyl)imidazolidin-4-yl]acetic acid
• IUPAC Traditional name: [2,5-dioxo-3-(2-phenylethyl)imidazolidin-4-yl]acetic acid
• Synonyms: 2-(2,5-dioxo-3-phenethylimidazolidin-4-yl)acetic acid

Database IDs

• PubChem SID: 162216840
• PubChem CID: 16394961

CALCULATED PROPERTIES

• Acid pKa: 4.170752
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.63286996
• LogD (pH = 7.4): -2.3402786
• Log P: 0.7135422
• Molar Refractivity: 65.8397 cm^3
• Polarizability: 25.49967 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds