methyl 3-(4-hydroxyphenyl)-2-{[4-(2-methylpropoxy)phenyl]formamido}propanoate

• ChemBase ID: 198694
• Molecular Formular: C21H25NO5
• Molecular Mass: 371.4269
• Monoisotopic Mass: 371.17327291
• SMILES: C(=O)(NC(C(=O)OC)Cc1ccc(cc1)O)c1ccc(OCC(C)C)cc1
• Canonical SMILES: COC(=O)C(NC(=O)c1ccc(cc1)OCC(C)C)Cc1ccc(cc1)O
• InChI: InChI=1S/C21H25NO5/c1-14(2)13-27-18-10-6-16(7-11-18)20(24)22-19(21(25)26-3)12-15-4-8-17(23)9-5-15/h4-11,14,19,23H,12-13H2,1-3H3,(H,22,24)
• InChIKey: CTOYCVGQGVKRPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(4-hydroxyphenyl)-2-{[4-(2-methylpropoxy)phenyl]formamido}propanoate
• IUPAC Traditional name: methyl 3-(4-hydroxyphenyl)-2-{[4-(2-methylpropoxy)phenyl]formamido}propanoate

Database IDs

• PubChem SID: 164254604
• PubChem CID: 3814772

CALCULATED PROPERTIES

• Acid pKa: 9.503926
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.679554
• LogD (pH = 7.4): 3.6762114
• Log P: 3.6795967
• Molar Refractivity: 102.188 cm^3
• Polarizability: 39.539917 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds