2-{4,6-dimethyl-2,5-dioxo-octahydroimidazo[4,5-d]imidazolidin-1-yl}propanoic acid

• ChemBase ID: 191518
• Molecular Formular: C9H14N4O4
• Molecular Mass: 242.23186
• Monoisotopic Mass: 242.10150495
• SMILES: N1(C2N(C(=O)N(C2NC1=O)C)C)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(N1C(=O)NC2C1N(C)C(=O)N2C)C
• InChI: InChI=1S/C9H14N4O4/c1-4(7(14)15)13-6-5(10-8(13)16)11(2)9(17)12(6)3/h4-6H,1-3H3,(H,10,16)(H,14,15)
• InChIKey: RLNSBVREPRFTNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4,6-dimethyl-2,5-dioxo-octahydroimidazo[4,5-d]imidazolidin-1-yl}propanoic acid
• IUPAC Traditional name: 2-{4,6-dimethyl-2,5-dioxo-dihydro-3H-imidazo[4,5-d]imidazolidin-1-yl}propanoic acid

Database IDs

• PubChem SID: 164247428
• PubChem CID: 4322129

CALCULATED PROPERTIES

• Acid pKa: 3.6867776
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.7895868
• LogD (pH = 7.4): -4.2887635
• Log P: -0.9780064
• Molar Refractivity: 54.7088 cm^3
• Polarizability: 21.323715 Å^3
• Polar Surface Area: 93.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds