2-(3-methylbutanamido)propanoic acid

• ChemBase ID: 45806
• Molecular Formular: C8H15NO3
• Molecular Mass: 173.2096
• Monoisotopic Mass: 173.10519335
• SMILES: C(=O)(NC(C(=O)O)C)CC(C)C
• Canonical SMILES: CC(C(=O)O)NC(=O)CC(C)C
• InChI: InChI=1S/C8H15NO3/c1-5(2)4-7(10)9-6(3)8(11)12/h5-6H,4H2,1-3H3,(H,9,10)(H,11,12)
• InChIKey: OJPSNARFDYTAEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09836855
• PubChem SID: 162050569
• PubChem CID: 12621977

CALCULATED PROPERTIES

• Acid pKa: 4.2058535
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.64089227
• LogD (pH = 7.4): -2.3572087
• Log P: 0.6722589
• Molar Refractivity: 43.7176 cm^3
• Polarizability: 17.246698 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