2-{2,5-dioxo-octahydroimidazo[4,5-d]imidazolidin-1-yl}-3-methylbutanoic acid

• ChemBase ID: 13495
• Molecular Formular: C9H14N4O4
• Molecular Mass: 242.23186
• Monoisotopic Mass: 242.10150495
• SMILES: C12C(N(C(=O)N1)C(C(C)C)C(=O)O)NC(=O)N2
• Canonical SMILES: O=C1NC2C(N1)N(C(=O)N2)C(C(=O)O)C(C)C
• InChI: InChI=1S/C9H14N4O4/c1-3(2)4(7(14)15)13-6-5(11-9(13)17)10-8(16)12-6/h3-6H,1-2H3,(H,11,17)(H,14,15)(H2,10,12,16)
• InChIKey: OILJCSAXDALWKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2,5-dioxo-octahydroimidazo[4,5-d]imidazolidin-1-yl}-3-methylbutanoic acid
• IUPAC Traditional name: 2-{2,5-dioxo-tetrahydro-3H-imidazo[4,5-d]imidazolidin-1-yl}-3-methylbutanoic acid
• Synonyms: 2-(2,5-Dioxo-hexahydro-imidazo[4,5-d]imidazol-1-yl)-3-methyl-butyric acid

Database IDs

• MDL Number: MFCD03261375
• PubChem SID: 160976802
• PubChem CID: 3153442

CALCULATED PROPERTIES

• Acid pKa: 3.6791544
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -2.3568075
• LogD (pH = 7.4): -3.8516233
• Log P: -0.5378633
• Molar Refractivity: 53.911 cm^3
• Polarizability: 21.323715 Å^3
• Polar Surface Area: 110.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false