3-{[4-(pentyloxy)phenyl]formamido}propanoic acid

• ChemBase ID: 182602
• Molecular Formular: C15H21NO4
• Molecular Mass: 279.33154
• Monoisotopic Mass: 279.14705816
• SMILES: C(=O)(c1ccc(cc1)OCCCCC)NCCC(=O)O
• Canonical SMILES: CCCCCOc1ccc(cc1)C(=O)NCCC(=O)O
• InChI: InChI=1S/C15H21NO4/c1-2-3-4-11-20-13-7-5-12(6-8-13)15(19)16-10-9-14(17)18/h5-8H,2-4,9-11H2,1H3,(H,16,19)(H,17,18)
• InChIKey: HAPARALUXLTLFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(pentyloxy)phenyl]formamido}propanoic acid
• IUPAC Traditional name: 3-{[4-(pentyloxy)phenyl]formamido}propanoic acid

Database IDs

• PubChem SID: 164238512
• PubChem CID: 1753810

CALCULATED PROPERTIES

• Acid pKa: 3.6863184
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.561311
• LogD (pH = 7.4): -0.937587
• Log P: 2.3733547
• Molar Refractivity: 75.7549 cm^3
• Polarizability: 29.10547 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds