2-propanamidopropanoic acid

• ChemBase ID: 45766
• Molecular Formular: C6H11NO3
• Molecular Mass: 145.15644
• Monoisotopic Mass: 145.07389322
• SMILES: C(=O)(C(NC(=O)CC)C)O
• Canonical SMILES: CC(C(=O)O)NC(=O)CC
• InChI: InChI=1S/C6H11NO3/c1-3-5(8)7-4(2)6(9)10/h4H,3H2,1-2H3,(H,7,8)(H,9,10)
• InChIKey: INPGLFHHFHOGRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-propanamidopropanoic acid
• IUPAC Traditional name: 2-propanamidopropanoic acid
• Synonyms: 2-(propionylamino)propanoic acid; N-Propionylalanine

Database IDs

• CAS Number: 98632-97-4
• MDL Number: MFCD00778495
• PubChem SID: 162050529
• PubChem CID: 321155

CALCULATED PROPERTIES

• Acid pKa: 4.0172224
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5522853
• LogD (pH = 7.4): -3.2084384
• Log P: -0.059328865
• Molar Refractivity: 34.568 cm^3
• Polarizability: 13.605074 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 0.151

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%