2-[2-(2,2-dimethylpropanamido)propanamido]hexanoic acid

• ChemBase ID: 237160
• Molecular Formular: C14H26N2O4
• Molecular Mass: 286.36724
• Monoisotopic Mass: 286.18925732
• SMILES: C(=O)(NC(C(=O)NC(C(=O)O)CCCC)C)C(C)(C)C
• Canonical SMILES: CCCCC(C(=O)O)NC(=O)C(NC(=O)C(C)(C)C)C
• InChI: InChI=1S/C14H26N2O4/c1-6-7-8-10(12(18)19)16-11(17)9(2)15-13(20)14(3,4)5/h9-10H,6-8H2,1-5H3,(H,15,20)(H,16,17)(H,18,19)
• InChIKey: MDMLGSQUWBLTIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2,2-dimethylpropanamido)propanamido]hexanoic acid
• IUPAC Traditional name: 2-[2-(2,2-dimethylpropanamido)propanamido]hexanoic acid
• Synonyms: 2-[2-(2,2-dimethylpropanamido)propanamido]hexanoic acid

Database IDs

• MDL Number: MFCD13706066
• PubChem SID: 164293070
• PubChem CID: 43469782

CALCULATED PROPERTIES

• Acid pKa: 4.2314606
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.6258509
• LogD (pH = 7.4): -1.0969968
• Log P: 1.9148124
• Molar Refractivity: 74.6669 cm^3
• Polarizability: 29.501703 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.968

Product Information

• Purity: 95%