2-{2-[(4-methoxyphenyl)formamido]acetamido}acetic acid

• ChemBase ID: 194877
• Molecular Formular: C12H14N2O5
• Molecular Mass: 266.24996
• Monoisotopic Mass: 266.09027156
• SMILES: C(=O)(NCC(=O)NCC(=O)O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C12H14N2O5/c1-19-9-4-2-8(3-5-9)12(18)14-6-10(15)13-7-11(16)17/h2-5H,6-7H2,1H3,(H,13,15)(H,14,18)(H,16,17)
• InChIKey: HIWBDIBOVCRUPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(4-methoxyphenyl)formamido]acetamido}acetic acid
• IUPAC Traditional name: {2-[(4-methoxyphenyl)formamido]acetamido}acetic acid

Database IDs

• PubChem SID: 164250787
• PubChem CID: 1718888

CALCULATED PROPERTIES

• Acid pKa: 3.2836854
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.9357455
• LogD (pH = 7.4): -4.166916
• Log P: -0.737409
• Molar Refractivity: 65.3844 cm^3
• Polarizability: 24.91021 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds