3-{[2-(2H-1,3-benzodioxol-5-yl)ethyl]carbamoyl}-2-[(4-methylphenyl)methyl]propanoic acid

• ChemBase ID: 14232
• Molecular Formular: C21H23NO5
• Molecular Mass: 369.41102
• Monoisotopic Mass: 369.15762284
• SMILES: c12c(ccc(c1)CCNC(=O)CC(Cc1ccc(cc1)C)C(=O)O)OCO2
• Canonical SMILES: Cc1ccc(cc1)CC(C(=O)O)CC(=O)NCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H23NO5/c1-14-2-4-15(5-3-14)10-17(21(24)25)12-20(23)22-9-8-16-6-7-18-19(11-16)27-13-26-18/h2-7,11,17H,8-10,12-13H2,1H3,(H,22,23)(H,24,25)
• InChIKey: WFDVRQOVLBEPIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(2H-1,3-benzodioxol-5-yl)ethyl]carbamoyl}-2-[(4-methylphenyl)methyl]propanoic acid
• IUPAC Traditional name: 3-{[2-(2H-1,3-benzodioxol-5-yl)ethyl]carbamoyl}-2-[(4-methylphenyl)methyl]propanoic acid
• Synonyms: N-(2-Benzo[1,3]dioxol-5-yl-ethyl)-2-(4-methyl-benzyl)-succinamic acid

Database IDs

• MDL Number: MFCD01933198
• PubChem SID: 160977539
• PubChem CID: 3133539

CALCULATED PROPERTIES

• Acid pKa: 4.339997
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.1021929
• LogD (pH = 7.4): 0.35588178
• Log P: 3.2893987
• Molar Refractivity: 99.7021 cm^3
• Polarizability: 38.7752 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false