6-[(2E)-2-acetamido-3-(4-methoxyphenyl)prop-2-enamido]hexanoic acid

• ChemBase ID: 181894
• Molecular Formular: C18H24N2O5
• Molecular Mass: 348.39356
• Monoisotopic Mass: 348.16852188
• SMILES: C(=C\c1ccc(cc1)OC)(\C(=O)NCCCCCC(=O)O)/NC(=O)C
• Canonical SMILES: COc1ccc(cc1)/C=C(\C(=O)NCCCCCC(=O)O)/NC(=O)C
• InChI: InChI=1S/C18H24N2O5/c1-13(21)20-16(12-14-7-9-15(25-2)10-8-14)18(24)19-11-5-3-4-6-17(22)23/h7-10,12H,3-6,11H2,1-2H3,(H,19,24)(H,20,21)(H,22,23)/b16-12+
• InChIKey: PUJJFYRIUAKNBK-FOWTUZBSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(2E)-2-acetamido-3-(4-methoxyphenyl)prop-2-enamido]hexanoic acid
• IUPAC Traditional name: 6-[(2E)-2-acetamido-3-(4-methoxyphenyl)prop-2-enamido]hexanoic acid

Database IDs

• PubChem SID: 164237804
• PubChem CID: 5862673

CALCULATED PROPERTIES

• Acid pKa: 4.3384814
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.23788905
• LogD (pH = 7.4): -1.9838634
• Log P: 0.95095104
• Molar Refractivity: 94.0517 cm^3
• Polarizability: 35.900585 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds