2-[(4-ethoxyphenyl)formamido]-4-methylpentanoic acid

• ChemBase ID: 182316
• Molecular Formular: C15H21NO4
• Molecular Mass: 279.33154
• Monoisotopic Mass: 279.14705816
• SMILES: C(=O)(NC(C(=O)O)CC(C)C)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)C(=O)NC(C(=O)O)CC(C)C
• InChI: InChI=1S/C15H21NO4/c1-4-20-12-7-5-11(6-8-12)14(17)16-13(15(18)19)9-10(2)3/h5-8,10,13H,4,9H2,1-3H3,(H,16,17)(H,18,19)
• InChIKey: LNNQKTNKTLMHSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-ethoxyphenyl)formamido]-4-methylpentanoic acid
• IUPAC Traditional name: 2-[(4-ethoxyphenyl)formamido]-4-methylpentanoic acid

Database IDs

• PubChem SID: 164238226
• PubChem CID: 4371724

CALCULATED PROPERTIES

• Acid pKa: 3.5019906
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.557768
• LogD (pH = 7.4): -0.827242
• Log P: 2.5475566
• Molar Refractivity: 75.497 cm^3
• Polarizability: 29.105375 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds