3-propanamidopropanoic acid

• ChemBase ID: 45771
• Molecular Formular: C6H11NO3
• Molecular Mass: 145.15644
• Monoisotopic Mass: 145.07389322
• SMILES: C(=O)(CCNC(=O)CC)O
• Canonical SMILES: CCC(=O)NCCC(=O)O
• InChI: InChI=1S/C6H11NO3/c1-2-5(8)7-4-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)
• InChIKey: CZMPYAFFIAMMKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-propanamidopropanoic acid
• IUPAC Traditional name: 3-propanamidopropanoic acid
• Synonyms: 3-(propionylamino)propanoic acid; N-Propionyl-beta-alanine

Database IDs

• MDL Number: MFCD09049912
• PubChem SID: 162050534
• PubChem CID: 11845683

CALCULATED PROPERTIES

• Acid pKa: 4.470377
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4581152
• LogD (pH = 7.4): -3.2238612
• Log P: -0.39108038
• Molar Refractivity: 34.7735 cm^3
• Polarizability: 13.605074 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54 - 56°C
• Hydrophobicity(logP): -0.454

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%