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

• ChemBase ID: 23583
• Molecular Formular: C14H18N2O5
• Molecular Mass: 294.30312
• Monoisotopic Mass: 294.12157169
• SMILES: C(=O)(c1cc(NC(=O)CCC(=O)O)ccc1)NCCOC
• Canonical SMILES: COCCNC(=O)c1cccc(c1)NC(=O)CCC(=O)O
• InChI: InChI=1S/C14H18N2O5/c1-21-8-7-15-14(20)10-3-2-4-11(9-10)16-12(17)5-6-13(18)19/h2-4,9H,5-8H2,1H3,(H,15,20)(H,16,17)(H,18,19)
• InChIKey: CEQWNZITQHQYPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09452873
• PubChem SID: 160986890
• PubChem CID: 17218911

CALCULATED PROPERTIES

• Acid pKa: 3.7228832
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.7135495
• LogD (pH = 7.4): -3.232954
• Log P: 0.06315978
• Molar Refractivity: 76.8329 cm^3
• Polarizability: 28.55856 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