2-(2-acetamidopropanamido)hexanoic acid

• ChemBase ID: 237167
• Molecular Formular: C11H20N2O4
• Molecular Mass: 244.2875
• Monoisotopic Mass: 244.14230713
• SMILES: C(=O)(NC(C(=O)O)CCCC)C(NC(=O)C)C
• Canonical SMILES: CCCCC(C(=O)O)NC(=O)C(NC(=O)C)C
• InChI: InChI=1S/C11H20N2O4/c1-4-5-6-9(11(16)17)13-10(15)7(2)12-8(3)14/h7,9H,4-6H2,1-3H3,(H,12,14)(H,13,15)(H,16,17)
• InChIKey: ZZIINDJIJGPRJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-acetamidopropanamido)hexanoic acid
• IUPAC Traditional name: 2-(2-acetamidopropanamido)hexanoic acid
• Synonyms: 2-(2-acetamidopropanamido)hexanoic acid

Database IDs

• MDL Number: MFCD12414645
• PubChem SID: 164293077
• PubChem CID: 43469646

CALCULATED PROPERTIES

• Acid pKa: 4.076863
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.3205667
• LogD (pH = 7.4): -2.9980645
• Log P: 0.11527602
• Molar Refractivity: 60.9645 cm^3
• Polarizability: 24.019629 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): 0.731

Product Information

• Purity: 95%