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

• ChemBase ID: 12866
• Molecular Formular: C7H10N4O4
• Molecular Mass: 214.1787
• Monoisotopic Mass: 214.07020482
• SMILES: C12C(N(C(=O)N1)CCC(=O)O)NC(=O)N2
• Canonical SMILES: OC(=O)CCN1C(=O)NC2C1NC(=O)N2
• InChI: InChI=1S/C7H10N4O4/c12-3(13)1-2-11-5-4(9-7(11)15)8-6(14)10-5/h4-5H,1-2H2,(H,9,15)(H,12,13)(H2,8,10,14)
• InChIKey: VKJHKVYLLWVYJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 309935-84-0
• MDL Number: MFCD01872445
• PubChem SID: 160976173
• PubChem CID: 536752

CALCULATED PROPERTIES

• Acid pKa: 3.9549782
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -3.309862
• LogD (pH = 7.4): -4.941444
• Log P: -1.75711
• Molar Refractivity: 45.1209 cm^3
• Polarizability: 17.725332 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