3-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)propanoic acid

• ChemBase ID: 132248
• Molecular Formular: C12H12N2O3S
• Molecular Mass: 264.30028
• Monoisotopic Mass: 264.05686325
• SMILES: c1ccc(cc1)N1C(=O)C(NC1=S)CCC(=O)O
• Canonical SMILES: OC(=O)CCC1NC(=S)N(C1=O)c1ccccc1
• InChI: InChI=1S/C12H12N2O3S/c15-10(16)7-6-9-11(17)14(12(18)13-9)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,18)(H,15,16)
• InChIKey: ULKNJYDXLYMGFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)propanoic acid
• IUPAC Traditional name: 3-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)propanoic acid
• Synonyms: PTH-glutamic acid

Database IDs

• CAS Number: 5624-27-1
• EC Number: 227-056-0
• MDL Number: MFCD00070137
• PubChem SID: 24898077; 162226525
• PubChem CID: 2872155

CALCULATED PROPERTIES

• Acid pKa: 4.2333956
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.24976474
• LogD (pH = 7.4): -1.4735848
• Log P: 1.5368972
• Molar Refractivity: 68.9956 cm^3
• Polarizability: 26.95329 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: NI9570000
• German water hazard class: 2