5-[2-(2-ethoxy-2-oxoethyl)-3-oxopiperazin-1-yl]-5-oxopentanoic acid

• ChemBase ID: 21749
• Molecular Formular: C13H20N2O6
• Molecular Mass: 300.3077
• Monoisotopic Mass: 300.13213637
• SMILES: N1(C(C(=O)NCC1)CC(=O)OCC)C(=O)CCCC(=O)O
• Canonical SMILES: CCOC(=O)CC1C(=O)NCCN1C(=O)CCCC(=O)O
• InChI: InChI=1S/C13H20N2O6/c1-2-21-12(19)8-9-13(20)14-6-7-15(9)10(16)4-3-5-11(17)18/h9H,2-8H2,1H3,(H,14,20)(H,17,18)
• InChIKey: DXAXTJRLKZDRLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(2-ethoxy-2-oxoethyl)-3-oxopiperazin-1-yl]-5-oxopentanoic acid
• IUPAC Traditional name: 5-[2-(2-ethoxy-2-oxoethyl)-3-oxopiperazin-1-yl]-5-oxopentanoic acid
• Synonyms: 5-[2-(2-Ethoxy-2-oxoethyl)-3-oxo-1-piperazinyl]-5-oxopentanoic acid

Database IDs

• MDL Number: MFCD05881340
• PubChem SID: 160985056
• PubChem CID: 4949664

CALCULATED PROPERTIES

• Acid pKa: 4.000939
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.669245
• LogD (pH = 7.4): -4.3191934
• Log P: -1.1606586
• Molar Refractivity: 70.6351 cm^3
• Polarizability: 27.858948 Å^3
• Polar Surface Area: 113.01 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false