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

• ChemBase ID: 36427
• Molecular Formular: C19H21N3O5
• Molecular Mass: 371.38714
• Monoisotopic Mass: 371.14812079
• SMILES: C(=O)(N1CCN(C(=O)CN(CC(=O)O)c2ccccc2)CC1)c1occc1
• Canonical SMILES: OC(=O)CN(c1ccccc1)CC(=O)N1CCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C19H21N3O5/c23-17(13-22(14-18(24)25)15-5-2-1-3-6-15)20-8-10-21(11-9-20)19(26)16-7-4-12-27-16/h1-7,12H,8-11,13-14H2,(H,24,25)
• InChIKey: HMLJIMYGABUKHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027717
• PubChem SID: 160999734
• PubChem CID: 25220102

CALCULATED PROPERTIES

• Acid pKa: 4.294385
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.56369984
• LogD (pH = 7.4): -2.3009737
• Log P: 0.6661008
• Molar Refractivity: 97.6541 cm^3
• Polarizability: 36.58746 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false