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

• ChemBase ID: 13084
• Molecular Formular: C9H14N4O4S
• Molecular Mass: 274.29686
• Monoisotopic Mass: 274.07357595
• SMILES: C12C(N(C(=O)N1)C(CCSC)C(=O)O)NC(=O)N2
• Canonical SMILES: CSCCC(N1C(=O)NC2C1NC(=O)N2)C(=O)O
• InChI: InChI=1S/C9H14N4O4S/c1-18-3-2-4(7(14)15)13-6-5(11-9(13)17)10-8(16)12-6/h4-6H,2-3H2,1H3,(H,11,17)(H,14,15)(H2,10,12,16)
• InChIKey: ZIJZHICDZSWHSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02127402
• PubChem SID: 160976391
• PubChem CID: 2893841

CALCULATED PROPERTIES

• Acid pKa: 3.6532223
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -2.6179194
• LogD (pH = 7.4): -4.097657
• Log P: -0.77393013
• Molar Refractivity: 62.0041 cm^3
• Polarizability: 24.376472 Å^3
• Polar Surface Area: 110.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false