3-({4-[(2-methoxyethyl)carbamoyl]phenyl}carbamoyl)propanoic acid

• ChemBase ID: 23567
• Molecular Formular: C14H18N2O5
• Molecular Mass: 294.30312
• Monoisotopic Mass: 294.12157169
• SMILES: C(=O)(c1ccc(NC(=O)CCC(=O)O)cc1)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(cc1)NC(=O)CCC(=O)O
• InChI: InChI=1S/C14H18N2O5/c1-21-9-8-15-14(20)10-2-4-11(5-3-10)16-12(17)6-7-13(18)19/h2-5H,6-9H2,1H3,(H,15,20)(H,16,17)(H,18,19)
• InChIKey: NQIIUUJHUFISOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({4-[(2-methoxyethyl)carbamoyl]phenyl}carbamoyl)propanoic acid
• IUPAC Traditional name: 3-({4-[(2-methoxyethyl)carbamoyl]phenyl}carbamoyl)propanoic acid
• Synonyms: 4-(4-{[(2-Methoxyethyl)amino]carbonyl}anilino)-4-oxobutanoic acid

Database IDs

• MDL Number: MFCD09452199
• PubChem SID: 160986874
• PubChem CID: 17218179

CALCULATED PROPERTIES

• Acid pKa: 3.8725905
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.5689759
• LogD (pH = 7.4): -3.1643825
• Log P: 0.06315978
• Molar Refractivity: 76.8329 cm^3
• Polarizability: 28.558365 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false