4-(3-{[4-(2-methylpropoxy)phenyl]formamido}propanamido)butanoic acid

• ChemBase ID: 182169
• Molecular Formular: C18H26N2O5
• Molecular Mass: 350.40944
• Monoisotopic Mass: 350.18417194
• SMILES: C(=O)(c1ccc(OCC(C)C)cc1)NCCC(=O)NCCCC(=O)O
• Canonical SMILES: CC(COc1ccc(cc1)C(=O)NCCC(=O)NCCCC(=O)O)C
• InChI: InChI=1S/C18H26N2O5/c1-13(2)12-25-15-7-5-14(6-8-15)18(24)20-11-9-16(21)19-10-3-4-17(22)23/h5-8,13H,3-4,9-12H2,1-2H3,(H,19,21)(H,20,24)(H,22,23)
• InChIKey: RDRQLSXDIKWLQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-{[4-(2-methylpropoxy)phenyl]formamido}propanamido)butanoic acid
• IUPAC Traditional name: 4-(3-{[4-(2-methylpropoxy)phenyl]formamido}propanamido)butanoic acid

Database IDs

• PubChem SID: 164238079
• PubChem CID: 4594103

CALCULATED PROPERTIES

• Acid pKa: 4.453604
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.18723293
• LogD (pH = 7.4): -1.5765345
• Log P: 1.2695808
• Molar Refractivity: 93.2824 cm^3
• Polarizability: 35.869267 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds