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

• ChemBase ID: 13082
• Molecular Formular: C8H12N4O4
• Molecular Mass: 228.20528
• Monoisotopic Mass: 228.08585488
• SMILES: C12C(N(C(=O)N1)CCCC(=O)O)NC(=O)N2
• Canonical SMILES: OC(=O)CCCN1C(=O)NC2C1NC(=O)N2
• InChI: InChI=1S/C8H12N4O4/c13-4(14)2-1-3-12-6-5(10-8(12)16)9-7(15)11-6/h5-6H,1-3H2,(H,10,16)(H,13,14)(H2,9,11,15)
• InChIKey: HSVUDFVAYXDLST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 370585-14-1
• MDL Number: MFCD03006331
• PubChem SID: 160976389
• PubChem CID: 647796

CALCULATED PROPERTIES

• Acid pKa: 4.0731516
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -2.907838
• LogD (pH = 7.4): -4.58408
• Log P: -1.4684489
• Molar Refractivity: 49.8759 cm^3
• Polarizability: 19.521334 Å^3
• Polar Surface Area: 110.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds