2-[(4-methoxyphenyl)({2-oxo-2-[4-(pyridin-2-yl)piperazin-1-yl]ethyl})amino]acetic acid

• ChemBase ID: 36368
• Molecular Formular: C20H24N4O4
• Molecular Mass: 384.42896
• Monoisotopic Mass: 384.17975527
• SMILES: C(=O)(N1CCN(c2ncccc2)CC1)CN(CC(=O)O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N(CC(=O)N1CCN(CC1)c1ccccn1)CC(=O)O
• InChI: InChI=1S/C20H24N4O4/c1-28-17-7-5-16(6-8-17)24(15-20(26)27)14-19(25)23-12-10-22(11-13-23)18-4-2-3-9-21-18/h2-9H,10-15H2,1H3,(H,26,27)
• InChIKey: UURCWBMBJGFPIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methoxyphenyl)({2-oxo-2-[4-(pyridin-2-yl)piperazin-1-yl]ethyl})amino]acetic acid
• IUPAC Traditional name: [(4-methoxyphenyl)({2-oxo-2-[4-(pyridin-2-yl)piperazin-1-yl]ethyl})amino]acetic acid
• Synonyms: {(4-Methoxyphenyl)[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]amino}acetic acid

Database IDs

• MDL Number: MFCD12027657
• PubChem SID: 160999675
• PubChem CID: 25220041

CALCULATED PROPERTIES

• Acid pKa: 3.9889178
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.050794296
• LogD (pH = 7.4): -0.97886777
• Log P: -0.007750937
• Molar Refractivity: 105.4398 cm^3
• Polarizability: 39.58229 Å^3
• Polar Surface Area: 86.21 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false