(2S)-2-(1-benzofuran-2-ylformamido)-N-(3-methoxyphenyl)-3-methylbutanamide

• ChemBase ID: 221819
• Molecular Formular: C21H22N2O4
• Molecular Mass: 366.41038
• Monoisotopic Mass: 366.15795719
• SMILES: c1(C(=O)N[C@H](C(=O)Nc2cc(OC)ccc2)C(C)C)oc2c(c1)cccc2
• Canonical SMILES: COc1cccc(c1)NC(=O)[C@H](C(C)C)NC(=O)c1cc2c(o1)cccc2
• InChI: InChI=1S/C21H22N2O4/c1-13(2)19(21(25)22-15-8-6-9-16(12-15)26-3)23-20(24)18-11-14-7-4-5-10-17(14)27-18/h4-13,19H,1-3H3,(H,22,25)(H,23,24)/t19-/m0/s1
• InChIKey: KJHBRUNOEJKMDG-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(1-benzofuran-2-ylformamido)-N-(3-methoxyphenyl)-3-methylbutanamide
• IUPAC Traditional name: (2S)-2-(1-benzofuran-2-ylformamido)-N-(3-methoxyphenyl)-3-methylbutanamide

Database IDs

• PubChem SID: 164277729
• PubChem CID: 29148351

CALCULATED PROPERTIES

• Acid pKa: 12.735851
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3375602
• LogD (pH = 7.4): 3.3375583
• Log P: 3.3375602
• Molar Refractivity: 103.0663 cm^3
• Polarizability: 40.061123 Å^3
• Polar Surface Area: 80.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds