2-({2-[3-(ethoxycarbonyl)piperidin-1-yl]-2-oxoethyl}(phenyl)amino)acetic acid

• ChemBase ID: 36418
• Molecular Formular: C18H24N2O5
• Molecular Mass: 348.39356
• Monoisotopic Mass: 348.16852188
• SMILES: N1(C(=O)CN(CC(=O)O)c2ccccc2)CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C(=O)CN(c1ccccc1)CC(=O)O
• InChI: InChI=1S/C18H24N2O5/c1-2-25-18(24)14-7-6-10-19(11-14)16(21)12-20(13-17(22)23)15-8-4-3-5-9-15/h3-5,8-9,14H,2,6-7,10-13H2,1H3,(H,22,23)
• InChIKey: MYMXXLQIEWFGRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-[3-(ethoxycarbonyl)piperidin-1-yl]-2-oxoethyl}(phenyl)amino)acetic acid
• IUPAC Traditional name: ({2-[3-(ethoxycarbonyl)piperidin-1-yl]-2-oxoethyl}(phenyl)amino)acetic acid
• Synonyms: [{2-[3-(Ethoxycarbonyl)piperidin-1-yl]-2-oxoethyl}(phenyl)amino]acetic acid

Database IDs

• MDL Number: MFCD12027708
• PubChem SID: 160999725
• PubChem CID: 25220093

CALCULATED PROPERTIES

• Acid pKa: 4.095108
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.009026266
• LogD (pH = 7.4): -1.6926218
• Log P: 1.4093859
• Molar Refractivity: 92.017 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