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

• ChemBase ID: 23631
• Molecular Formular: C15H19NO5
• Molecular Mass: 293.31506
• Monoisotopic Mass: 293.12632271
• SMILES: N(C(=O)CCC(=O)O)c1c(OCC2OCCC2)cccc1
• Canonical SMILES: O=C(Nc1ccccc1OCC1CCCO1)CCC(=O)O
• InChI: InChI=1S/C15H19NO5/c17-14(7-8-15(18)19)16-12-5-1-2-6-13(12)21-10-11-4-3-9-20-11/h1-2,5-6,11H,3-4,7-10H2,(H,16,17)(H,18,19)
• InChIKey: CXAXODVOTDDUDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08720965
• PubChem SID: 160986938
• PubChem CID: 17170151

CALCULATED PROPERTIES

• Acid pKa: 3.9130611
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.29637188
• LogD (pH = 7.4): -1.910061
• Log P: 1.2967367
• Molar Refractivity: 76.5322 cm^3
• Polarizability: 29.317335 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