(5S)-5-(butan-2-yl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]imidazolidine-2,4-dione

• ChemBase ID: 204952
• Molecular Formular: C14H23N3O3
• Molecular Mass: 281.35072
• Monoisotopic Mass: 281.17394161
• SMILES: N1(C(=O)N[C@H](C1=O)C(CC)C)CCCN1C(=O)CCC1
• Canonical SMILES: CCC([C@@H]1NC(=O)N(C1=O)CCCN1CCCC1=O)C
• InChI: InChI=1S/C14H23N3O3/c1-3-10(2)12-13(19)17(14(20)15-12)9-5-8-16-7-4-6-11(16)18/h10,12H,3-9H2,1-2H3,(H,15,20)/t10?,12-/m0/s1
• InChIKey: SMCRDCQQLCGIEI-KFJBMODSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S)-5-(butan-2-yl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]imidazolidine-2,4-dione
• IUPAC Traditional name: (5S)-3-[3-(2-oxopyrrolidin-1-yl)propyl]-5-(sec-butyl)imidazolidine-2,4-dione

Database IDs

• PubChem SID: 164260862
• PubChem CID: 16401260

CALCULATED PROPERTIES

• Acid pKa: 11.998598
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.20678475
• LogD (pH = 7.4): 0.20677446
• Log P: 0.20678529
• Molar Refractivity: 74.0843 cm^3
• Polarizability: 28.741323 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds