3-(2-methylpropanamido)propanoic acid

• ChemBase ID: 45792
• Molecular Formular: C7H13NO3
• Molecular Mass: 159.18302
• Monoisotopic Mass: 159.08954328
• SMILES: C(=O)(NCCC(=O)O)C(C)C
• Canonical SMILES: CC(C(=O)NCCC(=O)O)C
• InChI: InChI=1S/C7H13NO3/c1-5(2)7(11)8-4-3-6(9)10/h5H,3-4H2,1-2H3,(H,8,11)(H,9,10)
• InChIKey: RLKJCGBSXJCYIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylpropanamido)propanoic acid
• IUPAC Traditional name: 3-(2-methylpropanamido)propanoic acid
• Synonyms: 3-isobutyramidopropanoic acid; 3-(isobutyrylamino)propanoic acid; N-Isobutyryl-beta-alanine

Database IDs

• MDL Number: MFCD09044885
• PubChem SID: 162050555
• PubChem CID: 16772562

CALCULATED PROPERTIES

• Acid pKa: 4.5737667
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.82189006
• LogD (pH = 7.4): -2.596504
• Log P: 0.15190591
• Molar Refractivity: 39.348 cm^3
• Polarizability: 15.423447 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108°C
• Hydrophobicity(logP): -0.145

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Classification: Derivatives & analogs of Natural Compounds