2-({2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl}(4-methoxyphenyl)amino)acetic acid

• ChemBase ID: 36392
• Molecular Formular: C20H23N3O6
• Molecular Mass: 401.41312
• Monoisotopic Mass: 401.15868547
• SMILES: C(=O)(N1CCN(C(=O)CN(CC(=O)O)c2ccc(cc2)OC)CC1)c1occc1
• Canonical SMILES: COc1ccc(cc1)N(CC(=O)N1CCN(CC1)C(=O)c1ccco1)CC(=O)O
• InChI: InChI=1S/C20H23N3O6/c1-28-16-6-4-15(5-7-16)23(14-19(25)26)13-18(24)21-8-10-22(11-9-21)20(27)17-3-2-12-29-17/h2-7,12H,8-11,13-14H2,1H3,(H,25,26)
• InChIKey: FIUAKHXUWJOBGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl}(4-methoxyphenyl)amino)acetic acid
• IUPAC Traditional name: ({2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl}(4-methoxyphenyl)amino)acetic acid
• Synonyms: [{2-[4-(2-Furoyl)piperazin-1-yl]-2-oxoethyl}-(4-methoxyphenyl)amino]acetic acid

Database IDs

• MDL Number: MFCD12027682
• PubChem SID: 160999699
• PubChem CID: 25220066

CALCULATED PROPERTIES

• Acid pKa: 4.081095
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.9233669
• LogD (pH = 7.4): -2.602297
• Log P: 0.5084295
• Molar Refractivity: 104.1173 cm^3
• Polarizability: 39.135994 Å^3
• Polar Surface Area: 103.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false