(5S)-3-[3-(1H-imidazol-1-yl)propyl]-5-methylimidazolidine-2,4-dione

• ChemBase ID: 209841
• Molecular Formular: C10H14N4O2
• Molecular Mass: 222.24376
• Monoisotopic Mass: 222.11167571
• SMILES: N1(C(=O)N[C@H](C1=O)C)CCCn1cncc1
• Canonical SMILES: C[C@@H]1NC(=O)N(C1=O)CCCn1ccnc1
• InChI: InChI=1S/C10H14N4O2/c1-8-9(15)14(10(16)12-8)5-2-4-13-6-3-11-7-13/h3,6-8H,2,4-5H2,1H3,(H,12,16)/t8-/m0/s1
• InChIKey: FUFWOFSLTRNGNA-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S)-3-[3-(1H-imidazol-1-yl)propyl]-5-methylimidazolidine-2,4-dione
• IUPAC Traditional name: (5S)-3-[3-(imidazol-1-yl)propyl]-5-methylimidazolidine-2,4-dione

Database IDs

• PubChem SID: 164265751
• PubChem CID: 7068409

CALCULATED PROPERTIES

• Acid pKa: 11.796362
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.22373
• LogD (pH = 7.4): -0.7595823
• Log P: -0.69089353
• Molar Refractivity: 57.2426 cm^3
• Polarizability: 21.79193 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds