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

• ChemBase ID: 23685
• Molecular Formular: C16H20N2O5
• Molecular Mass: 320.3404
• Monoisotopic Mass: 320.13722175
• SMILES: C(=O)(NCC1OCCC1)c1cc(NC(=O)CCC(=O)O)ccc1
• Canonical SMILES: OC(=O)CCC(=O)Nc1cccc(c1)C(=O)NCC1CCCO1
• InChI: InChI=1S/C16H20N2O5/c19-14(6-7-15(20)21)18-12-4-1-3-11(9-12)16(22)17-10-13-5-2-8-23-13/h1,3-4,9,13H,2,5-8,10H2,(H,17,22)(H,18,19)(H,20,21)
• InChIKey: MTHOJGOAXGZCDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09441762
• PubChem SID: 160986992
• PubChem CID: 17202242

CALCULATED PROPERTIES

• Acid pKa: 3.7228694
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.2480086
• LogD (pH = 7.4): -2.7673995
• Log P: 0.5287243
• Molar Refractivity: 84.0441 cm^3
• Polarizability: 31.500801 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false