3-{[3-(oxolan-2-ylmethoxy)phenyl]carbamoyl}propanoic acid

• ChemBase ID: 23629
• Molecular Formular: C15H19NO5
• Molecular Mass: 293.31506
• Monoisotopic Mass: 293.12632271
• SMILES: C(=O)(Nc1cc(OCC2OCCC2)ccc1)CCC(=O)O
• Canonical SMILES: O=C(Nc1cccc(c1)OCC1CCCO1)CCC(=O)O
• InChI: InChI=1S/C15H19NO5/c17-14(6-7-15(18)19)16-11-3-1-4-12(9-11)21-10-13-5-2-8-20-13/h1,3-4,9,13H,2,5-8,10H2,(H,16,17)(H,18,19)
• InChIKey: WBZMRAHGLRKFCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(oxolan-2-ylmethoxy)phenyl]carbamoyl}propanoic acid
• IUPAC Traditional name: 3-{[3-(oxolan-2-ylmethoxy)phenyl]carbamoyl}propanoic acid
• Synonyms: 4-Oxo-4-[3-(tetrahydro-2-furanylmethoxy)anilino]-butanoic acid

Database IDs

• MDL Number: MFCD08585506
• PubChem SID: 160986936
• PubChem CID: 17141798

CALCULATED PROPERTIES

• Acid pKa: 3.7940087
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.41124567
• LogD (pH = 7.4): -1.9683871
• Log P: 1.2967367
• Molar Refractivity: 76.5322 cm^3
• Polarizability: 29.316105 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false