2-[4-(3-methylbut-2-enamido)phenyl]acetic acid

• ChemBase ID: 284771
• Molecular Formular: C13H15NO3
• Molecular Mass: 233.2631
• Monoisotopic Mass: 233.10519335
• SMILES: C(=O)(C=C(C)C)Nc1ccc(CC(=O)O)cc1
• Canonical SMILES: OC(=O)Cc1ccc(cc1)NC(=O)C=C(C)C
• InChI: InChI=1S/C13H15NO3/c1-9(2)7-12(15)14-11-5-3-10(4-6-11)8-13(16)17/h3-7H,8H2,1-2H3,(H,14,15)(H,16,17)
• InChIKey: RRPPJKQGVAMRMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(3-methylbut-2-enamido)phenyl]acetic acid
• IUPAC Traditional name: [4-(3-methylbut-2-enamido)phenyl]acetic acid
• Synonyms: 2-[4-(3-methylbut-2-enamido)phenyl]acetic acid

Database IDs

• MDL Number: MFCD11202662
• PubChem SID: 180670302
• PubChem CID: 29069751

CALCULATED PROPERTIES

• Acid pKa: 4.0313354
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.75557095
• LogD (pH = 7.4): -0.9058289
• Log P: 2.2349937
• Molar Refractivity: 66.8318 cm^3
• Polarizability: 24.687103 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.616

Product Information

• Purity: 95%