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

• ChemBase ID: 181452
• Molecular Formular: C19H28N2O5
• Molecular Mass: 364.43602
• Monoisotopic Mass: 364.19982201
• SMILES: C(=O)(c1ccc(cc1)OCCCCC)NCCC(=O)NCCCC(=O)O
• Canonical SMILES: CCCCCOc1ccc(cc1)C(=O)NCCC(=O)NCCCC(=O)O
• InChI: InChI=1S/C19H28N2O5/c1-2-3-4-14-26-16-9-7-15(8-10-16)19(25)21-13-11-17(22)20-12-5-6-18(23)24/h7-10H,2-6,11-14H2,1H3,(H,20,22)(H,21,25)(H,23,24)
• InChIKey: YOPJWEHYUXRVBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237362
• PubChem CID: 3769734

CALCULATED PROPERTIES

• Acid pKa: 4.453604
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.7113974
• LogD (pH = 7.4): -1.05237
• Log P: 1.7937453
• Molar Refractivity: 98.0128 cm^3
• Polarizability: 37.701668 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds