2-[(4-methoxyphenyl)({[(piperidin-1-yl)carbamoyl]methyl})amino]acetic acid

• ChemBase ID: 36299
• Molecular Formular: C16H23N3O4
• Molecular Mass: 321.37152
• Monoisotopic Mass: 321.16885623
• SMILES: C(=O)(NN1CCCCC1)CN(CC(=O)O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N(CC(=O)O)CC(=O)NN1CCCCC1
• InChI: InChI=1S/C16H23N3O4/c1-23-14-7-5-13(6-8-14)18(12-16(21)22)11-15(20)17-19-9-3-2-4-10-19/h5-8H,2-4,9-12H2,1H3,(H,17,20)(H,21,22)
• InChIKey: NHLURRWGOSVZCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methoxyphenyl)({[(piperidin-1-yl)carbamoyl]methyl})amino]acetic acid
• IUPAC Traditional name: [(4-methoxyphenyl)({[(piperidin-1-yl)carbamoyl]methyl})amino]acetic acid
• Synonyms: {(4-Methoxyphenyl)[2-oxo-2-(piperidin-1-ylamino)-ethyl]amino}acetic acid

Database IDs

• MDL Number: MFCD12027588
• PubChem SID: 160999606
• PubChem CID: 25219973

CALCULATED PROPERTIES

• Acid pKa: 4.1054864
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.6234362
• LogD (pH = 7.4): -2.3077729
• Log P: 0.792303
• Molar Refractivity: 86.1766 cm^3
• Polarizability: 33.02016 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false