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

• ChemBase ID: 200925
• Molecular Formular: C19H28N2O5
• Molecular Mass: 364.43602
• Monoisotopic Mass: 364.19982201
• SMILES: C(=O)(c1ccc(cc1)OCCC(C)C)NCCC(=O)NCCCC(=O)O
• Canonical SMILES: CC(CCOc1ccc(cc1)C(=O)NCCC(=O)NCCCC(=O)O)C
• InChI: InChI=1S/C19H28N2O5/c1-14(2)10-13-26-16-7-5-15(6-8-16)19(25)21-12-9-17(22)20-11-3-4-18(23)24/h5-8,14H,3-4,9-13H2,1-2H3,(H,20,22)(H,21,25)(H,23,24)
• InChIKey: WFAGFBBQVNKOBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256835
• PubChem CID: 2842467

CALCULATED PROPERTIES

• Acid pKa: 4.453604
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.55384785
• LogD (pH = 7.4): -1.2099196
• Log P: 1.6361958
• Molar Refractivity: 97.9604 cm^3
• Polarizability: 37.701668 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds