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

• ChemBase ID: 21683
• Molecular Formular: C20H26N2O6
• Molecular Mass: 390.43024
• Monoisotopic Mass: 390.17908656
• SMILES: N1(C(C(=O)NCC1)CC(=O)OCCCc1ccccc1)C(=O)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCC(=O)N1CCNC(=O)C1CC(=O)OCCCc1ccccc1
• InChI: InChI=1S/C20H26N2O6/c23-17(9-4-10-18(24)25)22-12-11-21-20(27)16(22)14-19(26)28-13-5-8-15-6-2-1-3-7-15/h1-3,6-7,16H,4-5,8-14H2,(H,21,27)(H,24,25)
• InChIKey: VXCQIBZUZZUOQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05881347
• PubChem SID: 160984990
• PubChem CID: 4778961

CALCULATED PROPERTIES

• Acid pKa: 4.000939
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5683501
• LogD (pH = 7.4): -2.2182984
• Log P: 0.9402364
• Molar Refractivity: 99.8551 cm^3
• Polarizability: 39.161522 Å^3
• Polar Surface Area: 113.01 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false