5-oxo-5-{3-oxo-2-[2-oxo-2-(2-phenoxyethoxy)ethyl]piperazin-1-yl}pentanoic acid

• ChemBase ID: 21771
• Molecular Formular: C19H24N2O7
• Molecular Mass: 392.40306
• Monoisotopic Mass: 392.15835112
• SMILES: N1(C(C(=O)NCC1)CC(=O)OCCOc1ccccc1)C(=O)CCCC(=O)O
• Canonical SMILES: O=C(CC1C(=O)NCCN1C(=O)CCCC(=O)O)OCCOc1ccccc1
• InChI: InChI=1S/C19H24N2O7/c22-16(7-4-8-17(23)24)21-10-9-20-19(26)15(21)13-18(25)28-12-11-27-14-5-2-1-3-6-14/h1-3,5-6,15H,4,7-13H2,(H,20,26)(H,23,24)
• InChIKey: NIZRZGBEEUPSAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-5-{3-oxo-2-[2-oxo-2-(2-phenoxyethoxy)ethyl]piperazin-1-yl}pentanoic acid
• IUPAC Traditional name: 5-oxo-5-{3-oxo-2-[2-oxo-2-(2-phenoxyethoxy)ethyl]piperazin-1-yl}pentanoic acid
• Synonyms: 5-Oxo-5-{3-oxo-2-[2-oxo-2-(2-phenoxyethoxy)ethyl]-1-piperazinyl}pentanoic acid

Database IDs

• MDL Number: MFCD05881346
• PubChem SID: 160985078
• PubChem CID: 4949669

CALCULATED PROPERTIES

• Acid pKa: 4.000939
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.3820034
• LogD (pH = 7.4): -3.031952
• Log P: 0.12658302
• Molar Refractivity: 96.4387 cm^3
• Polarizability: 38.058586 Å^3
• Polar Surface Area: 122.24 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false