(5S)-3-methyl-5-(propan-2-yl)imidazolidine-2,4-dione

• ChemBase ID: 173833
• Molecular Formular: C7H12N2O2
• Molecular Mass: 156.18238
• Monoisotopic Mass: 156.08987763
• SMILES: C1(=O)[C@@H](NC(=O)N1C)C(C)C
• Canonical SMILES: CC([C@@H]1NC(=O)N(C1=O)C)C
• InChI: InChI=1S/C7H12N2O2/c1-4(2)5-6(10)9(3)7(11)8-5/h4-5H,1-3H3,(H,8,11)/t5-/m0/s1
• InChIKey: LMBVKYNWQBSNIR-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S)-3-methyl-5-(propan-2-yl)imidazolidine-2,4-dione
• IUPAC Traditional name: (5S)-5-isopropyl-3-methylimidazolidine-2,4-dione
• Synonyms: 3-Methyl-5-(1-methylethyl)-(S)-2,4-imidazolidinedione; 3-Methyl-5-(S)-isopropyl Hydantoin

Database IDs

• CAS Number: 71921-91-0
• PubChem SID: 164229743
• PubChem CID: 29983821

CALCULATED PROPERTIES

• Acid pKa: 11.982957
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.22971492
• LogD (pH = 7.4): 0.22970384
• Log P: 0.22971506
• Molar Refractivity: 39.4323 cm^3
• Polarizability: 15.37034 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

REFERENCES

• Darkin, H.D., et al.: J. Biol. Chem., 146, 237 (1942)