3-(2,5-dioxo-1-propylimidazolidin-4-yl)propanoic acid

• ChemBase ID: 30242
• Molecular Formular: C9H14N2O4
• Molecular Mass: 214.21846
• Monoisotopic Mass: 214.09535694
• SMILES: N1(C(=O)NC(C1=O)CCC(=O)O)CCC
• Canonical SMILES: CCCN1C(=O)NC(C1=O)CCC(=O)O
• InChI: InChI=1S/C9H14N2O4/c1-2-5-11-8(14)6(10-9(11)15)3-4-7(12)13/h6H,2-5H2,1H3,(H,10,15)(H,12,13)
• InChIKey: XZDWEOWBEZCOGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dioxo-1-propylimidazolidin-4-yl)propanoic acid
• IUPAC Traditional name: 3-(2,5-dioxo-1-propylimidazolidin-4-yl)propanoic acid
• Synonyms: 3-(2,5-Dioxo-1-propyl-imidazolidin-4-yl)-propionic acid

Database IDs

• MDL Number: MFCD07391222
• PubChem SID: 160993549
• PubChem CID: 6486729

CALCULATED PROPERTIES

• Acid pKa: 4.2561193
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4010534
• LogD (pH = 7.4): -3.3609877
• Log P: -0.13160051
• Molar Refractivity: 50.4997 cm^3
• Polarizability: 19.678495 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false