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

• ChemBase ID: 190155
• Molecular Formular: C9H14N4O4
• Molecular Mass: 242.23186
• Monoisotopic Mass: 242.10150495
• SMILES: N1(C(=O)NC2C1NC(=O)N2)CCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCN1C(=O)NC2C1NC(=O)N2
• InChI: InChI=1S/C9H14N4O4/c14-5(15)3-1-2-4-13-7-6(11-9(13)17)10-8(16)12-7/h6-7H,1-4H2,(H,11,17)(H,14,15)(H2,10,12,16)
• InChIKey: KUASRAHYLOZAIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2,5-dioxo-octahydroimidazo[4,5-d]imidazolidin-1-yl}pentanoic acid
• IUPAC Traditional name: 5-{2,5-dioxo-tetrahydro-3H-imidazo[4,5-d]imidazolidin-1-yl}pentanoic acid

Database IDs

• PubChem SID: 164246065
• PubChem CID: 4593652

CALCULATED PROPERTIES

• Acid pKa: 4.162615
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -2.3780093
• LogD (pH = 7.4): -4.082431
• Log P: -1.0238801
• Molar Refractivity: 54.4769 cm^3
• Polarizability: 21.323715 Å^3
• Polar Surface Area: 110.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds