3-(3-methylbutanamido)propanoic acid

• ChemBase ID: 45812
• Molecular Formular: C8H15NO3
• Molecular Mass: 173.2096
• Monoisotopic Mass: 173.10519335
• SMILES: C(=O)(CCNC(=O)CC(C)C)O
• Canonical SMILES: CC(CC(=O)NCCC(=O)O)C
• InChI: InChI=1S/C8H15NO3/c1-6(2)5-7(10)9-4-3-8(11)12/h6H,3-5H2,1-2H3,(H,9,10)(H,11,12)
• InChIKey: FPGIUJGAKPQJQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08445040
• PubChem SID: 162050575
• PubChem CID: 16228462

CALCULATED PROPERTIES

• Acid pKa: 4.659008
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5581061
• LogD (pH = 7.4): -2.3357882
• Log P: 0.3405074
• Molar Refractivity: 43.9231 cm^3
• Polarizability: 17.246698 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.474

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%