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

• ChemBase ID: 36370
• Molecular Formular: C17H23N3O5
• Molecular Mass: 349.38162
• Monoisotopic Mass: 349.16377085
• SMILES: C(=O)(N1CCN(C(=O)C)CC1)CN(CC(=O)O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N(CC(=O)N1CCN(CC1)C(=O)C)CC(=O)O
• InChI: InChI=1S/C17H23N3O5/c1-13(21)18-7-9-19(10-8-18)16(22)11-20(12-17(23)24)14-3-5-15(25-2)6-4-14/h3-6H,7-12H2,1-2H3,(H,23,24)
• InChIKey: RYVYRABOXOAJMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(4-acetylpiperazin-1-yl)-2-oxoethyl](4-methoxyphenyl)amino}acetic acid
• IUPAC Traditional name: {[2-(4-acetylpiperazin-1-yl)-2-oxoethyl](4-methoxyphenyl)amino}acetic acid
• Synonyms: [[2-(4-Acetylpiperazin-1-yl)-2-oxoethyl]-(4-methoxyphenyl)amino]acetic acid

Database IDs

• MDL Number: MFCD12027660
• PubChem SID: 160999677
• PubChem CID: 25220044

CALCULATED PROPERTIES

• Acid pKa: 4.081103
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.8377883
• LogD (pH = 7.4): -3.5167181
• Log P: -0.40599155
• Molar Refractivity: 91.0559 cm^3
• Polarizability: 34.69327 Å^3
• Polar Surface Area: 90.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false