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

• ChemBase ID: 214251
• Molecular Formular: C9H16N2O2
• Molecular Mass: 184.23554
• Monoisotopic Mass: 184.12117776
• SMILES: N1(C(=O)N[C@H](C1=O)C)CCC(C)C
• Canonical SMILES: CC(CCN1C(=O)N[C@H](C1=O)C)C
• InChI: InChI=1S/C9H16N2O2/c1-6(2)4-5-11-8(12)7(3)10-9(11)13/h6-7H,4-5H2,1-3H3,(H,10,13)/t7-/m0/s1
• InChIKey: CEHHIMFMAIPKGU-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S)-5-methyl-3-(3-methylbutyl)imidazolidine-2,4-dione
• IUPAC Traditional name: (5S)-5-methyl-3-(3-methylbutyl)imidazolidine-2,4-dione

Database IDs

• PubChem SID: 164270161
• PubChem CID: 7096846

CALCULATED PROPERTIES

• Acid pKa: 12.29577
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9531379
• LogD (pH = 7.4): 0.9531325
• Log P: 0.95313793
• Molar Refractivity: 48.8589 cm^3
• Polarizability: 19.027044 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds