3-methyl-2-(3-methylbutanamido)butanoic acid

• ChemBase ID: 258895
• Molecular Formular: C10H19NO3
• Molecular Mass: 201.26276
• Monoisotopic Mass: 201.13649347
• SMILES: C(NC(=O)CC(C)C)(C(=O)O)C(C)C
• Canonical SMILES: CC(CC(=O)NC(C(=O)O)C(C)C)C
• InChI: InChI=1S/C10H19NO3/c1-6(2)5-8(12)11-9(7(3)4)10(13)14/h6-7,9H,5H2,1-4H3,(H,11,12)(H,13,14)
• InChIKey: OPJHQXJQYXRMGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-(3-methylbutanamido)butanoic acid
• IUPAC Traditional name: 3-methyl-2-(3-methylbutanamido)butanoic acid
• Synonyms: 3-methyl-2-(3-methylbutanamido)butanoic acid

Database IDs

• MDL Number: MFCD08444947
• PubChem SID: 164314805
• PubChem CID: 14719967

CALCULATED PROPERTIES

• Acid pKa: 4.330486
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.36367676
• LogD (pH = 7.4): -1.3808442
• Log P: 1.5597541
• Molar Refractivity: 52.7132 cm^3
• Polarizability: 20.903585 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186 - 188°C
• Hydrophobicity(logP): 2.007

Product Information

• Purity: 95%