(2S)-2-(3-cyclohexyl-4-oxo-5-propyl-2-sulfanylideneimidazolidin-1-yl)propanoic acid

• ChemBase ID: 165212
• Molecular Formular: C15H24N2O3S
• Molecular Mass: 312.42766
• Monoisotopic Mass: 312.15076364
• SMILES: C(=O)([C@@H](N1C(C(=O)N(C1=S)C1CCCCC1)CCC)C)O
• Canonical SMILES: CCCC1N([C@H](C(=O)O)C)C(=S)N(C1=O)C1CCCCC1
• InChI: InChI=1S/C15H24N2O3S/c1-3-7-12-13(18)17(11-8-5-4-6-9-11)15(21)16(12)10(2)14(19)20/h10-12H,3-9H2,1-2H3,(H,19,20)/t10-,12?/m0/s1
• InChIKey: DZIUJMKJAMYNMA-NUHJPDEHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(3-cyclohexyl-4-oxo-5-propyl-2-sulfanylideneimidazolidin-1-yl)propanoic acid
• IUPAC Traditional name: (2S)-2-(3-cyclohexyl-4-oxo-5-propyl-2-sulfanylideneimidazolidin-1-yl)propanoic acid
• Synonyms: 3-Cyclohexyl-1-(2-methyl-ethanoic Acid)-5-propyl-2-thioxo-4-imidazolidinone

Database IDs

• PubChem SID: 162259345
• PubChem CID: 71315083

CALCULATED PROPERTIES

• Acid pKa: 4.2867193
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0318904
• LogD (pH = 7.4): 0.2962519
• Log P: 3.2688746
• Molar Refractivity: 84.042 cm^3
• Polarizability: 33.210495 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Off-White Solid

DETAILS

Toronto Research Chemicals - C988060

Intermediate in the preparation of a Perindopril (P287500) impurity.