3-(4-methyl-2,5-dioxoimidazolidin-4-yl)propanoic acid

• ChemBase ID: 18855
• Molecular Formular: C7H10N2O4
• Molecular Mass: 186.1653
• Monoisotopic Mass: 186.06405681
• SMILES: N1C(=O)NC(C1=O)(CCC(=O)O)C
• Canonical SMILES: OC(=O)CCC1(C)NC(=O)NC1=O
• InChI: InChI=1S/C7H10N2O4/c1-7(3-2-4(10)11)5(12)8-6(13)9-7/h2-3H2,1H3,(H,10,11)(H2,8,9,12,13)
• InChIKey: IJLYHEHUVLPNNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methyl-2,5-dioxoimidazolidin-4-yl)propanoic acid
• IUPAC Traditional name: 3-(4-methyl-2,5-dioxoimidazolidin-4-yl)propanoic acid
• Synonyms: 3-(4-Methyl-2,5-dioxo-imidazolidin-4-yl)-propionic acid

Database IDs

• CAS Number: 7511-46-8
• MDL Number: MFCD08445781
• PubChem SID: 160982162
• PubChem CID: 242015

CALCULATED PROPERTIES

• Acid pKa: 4.049376
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.272431
• LogD (pH = 7.4): -4.3440866
• Log P: -0.801841
• Molar Refractivity: 41.0437 cm^3
• Polarizability: 16.063112 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false