2-({2-[4-(ethoxycarbonyl)piperidin-1-yl]-2-oxoethyl}(phenyl)amino)acetic acid

• ChemBase ID: 36417
• Molecular Formular: C18H24N2O5
• Molecular Mass: 348.39356
• Monoisotopic Mass: 348.16852188
• SMILES: C(=O)(N1CCC(C(=O)OCC)CC1)CN(CC(=O)O)c1ccccc1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)C(=O)CN(c1ccccc1)CC(=O)O
• InChI: InChI=1S/C18H24N2O5/c1-2-25-18(24)14-8-10-19(11-9-14)16(21)12-20(13-17(22)23)15-6-4-3-5-7-15/h3-7,14H,2,8-13H2,1H3,(H,22,23)
• InChIKey: YHYVNERFANGODE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-[4-(ethoxycarbonyl)piperidin-1-yl]-2-oxoethyl}(phenyl)amino)acetic acid
• IUPAC Traditional name: ({2-[4-(ethoxycarbonyl)piperidin-1-yl]-2-oxoethyl}(phenyl)amino)acetic acid
• Synonyms: [{2-[4-(Ethoxycarbonyl)piperidin-1-yl]-2-oxoethyl}(phenyl)amino]acetic acid

Database IDs

• MDL Number: MFCD12027707
• PubChem SID: 160999724
• PubChem CID: 25220092

CALCULATED PROPERTIES

• Acid pKa: 4.342794
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.068878084
• LogD (pH = 7.4): -1.6779493
• Log P: 1.2534784
• Molar Refractivity: 92.171 cm^3
• Polarizability: 35.383938 Å^3
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false