methyl 2-[(3,4,5-trimethoxyphenyl)formamido]propanoate

• ChemBase ID: 182985
• Molecular Formular: C14H19NO6
• Molecular Mass: 297.30376
• Monoisotopic Mass: 297.12123733
• SMILES: C(=O)(c1cc(c(c(c1)OC)OC)OC)NC(C(=O)OC)C
• Canonical SMILES: COC(=O)C(NC(=O)c1cc(OC)c(c(c1)OC)OC)C
• InChI: InChI=1S/C14H19NO6/c1-8(14(17)21-5)15-13(16)9-6-10(18-2)12(20-4)11(7-9)19-3/h6-8H,1-5H3,(H,15,16)
• InChIKey: KCKFMTJCBVSOFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(3,4,5-trimethoxyphenyl)formamido]propanoate
• IUPAC Traditional name: methyl 2-[(3,4,5-trimethoxyphenyl)formamido]propanoate

Database IDs

• PubChem SID: 164238895
• PubChem CID: 3739912

CALCULATED PROPERTIES

• Acid pKa: 14.397289
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7671899
• LogD (pH = 7.4): 0.7671899
• Log P: 0.76719
• Molar Refractivity: 74.7703 cm^3
• Polarizability: 28.955687 Å^3
• Polar Surface Area: 83.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds