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

• ChemBase ID: 232009
• Molecular Formular: C18H18N2O5
• Molecular Mass: 342.34592
• Monoisotopic Mass: 342.12157169
• SMILES: C(=O)(c1c(NC(=O)CCC(=O)O)cccc1)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)c1ccccc1NC(=O)CCC(=O)O
• InChI: InChI=1S/C18H18N2O5/c1-25-15-9-5-4-8-14(15)20-18(24)12-6-2-3-7-13(12)19-16(21)10-11-17(22)23/h2-9H,10-11H2,1H3,(H,19,21)(H,20,24)(H,22,23)
• InChIKey: HYXHUXWZVUPALW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({2-[(2-methoxyphenyl)carbamoyl]phenyl}carbamoyl)propanoic acid
• IUPAC Traditional name: 3-({2-[(2-methoxyphenyl)carbamoyl]phenyl}carbamoyl)propanoic acid
• Synonyms: N-[2-(2-Methoxy-phenylcarbamoyl)-phenyl]-succinamic acid

Database IDs

• MDL Number: MFCD03988315
• PubChem SID: 164287919
• PubChem CID: 851954

CALCULATED PROPERTIES

• Acid pKa: 3.7054186
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.17645925
• LogD (pH = 7.4): -1.3333651
• Log P: 1.9700325
• Molar Refractivity: 93.811 cm^3
• Polarizability: 34.575203 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): 1.532

Product Information

• Purity: 95%