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

• ChemBase ID: 45810
• Molecular Formular: C9H17NO3
• Molecular Mass: 187.23618
• Monoisotopic Mass: 187.12084341
• SMILES: C(NC(=O)CC(C)C)(C(=O)O)(C)C
• Canonical SMILES: CC(CC(=O)NC(C(=O)O)(C)C)C
• InChI: InChI=1S/C9H17NO3/c1-6(2)5-7(11)10-9(3,4)8(12)13/h6H,5H2,1-4H3,(H,10,11)(H,12,13)
• InChIKey: RMAZLPUAVGGIOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-(3-methylbutanamido)propanoic acid
• IUPAC Traditional name: 2-methyl-2-(3-methylbutanamido)propanoic acid
• Synonyms: 2-Methyl-N-(3-methylbutanoyl)alanine

Database IDs

• MDL Number: MFCD13559801
• PubChem SID: 162050573
• PubChem CID: 21304738

CALCULATED PROPERTIES

• Acid pKa: 4.23149
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.18391082
• LogD (pH = 7.4): -1.9067641
• Log P: 1.1050248
• Molar Refractivity: 48.4309 cm^3
• Polarizability: 19.073683 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false