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

• ChemBase ID: 13083
• Molecular Formular: C7H10N4O4
• Molecular Mass: 214.1787
• Monoisotopic Mass: 214.07020482
• SMILES: C12C(N(C(=O)N1)C(C)C(=O)O)NC(=O)N2
• Canonical SMILES: O=C1NC2C(N1)N(C(=O)N2)C(C(=O)O)C
• InChI: InChI=1S/C7H10N4O4/c1-2(5(12)13)11-4-3(9-7(11)15)8-6(14)10-4/h2-4H,1H3,(H,9,15)(H,12,13)(H2,8,10,14)
• InChIKey: RTILMVAHPIJRJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03006441
• PubChem SID: 160976390
• PubChem CID: 3146917

CALCULATED PROPERTIES

• Acid pKa: 3.4971454
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -3.4197776
• LogD (pH = 7.4): -4.801607
• Log P: -1.4253585
• Molar Refractivity: 44.9154 cm^3
• Polarizability: 17.725332 Å^3
• Polar Surface Area: 110.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Description: 2 Isomers (2:1)
• Classification: Derivatives & analogs of Natural Compounds