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

• ChemBase ID: 122484
• Molecular Formular: C8H12N2O4
• Molecular Mass: 200.19188
• Monoisotopic Mass: 200.07970687
• SMILES: C1(=O)NC(=O)C(N1C(C)C)CC(=O)O
• Canonical SMILES: OC(=O)CC1C(=O)NC(=O)N1C(C)C
• InChI: InChI=1S/C8H12N2O4/c1-4(2)10-5(3-6(11)12)7(13)9-8(10)14/h4-5H,3H2,1-2H3,(H,11,12)(H,9,13,14)
• InChIKey: CLXSRLIXGDEGAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216837
• PubChem CID: 16394958

CALCULATED PROPERTIES

• Acid pKa: 4.132794
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9087012
• LogD (pH = 7.4): -3.604934
• Log P: -0.5262091
• Molar Refractivity: 45.6395 cm^3
• Polarizability: 17.867834 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true