ethyl 3-(N-butylacetamido)propanoate

• ChemBase ID: 127848
• Molecular Formular: C11H21NO3
• Molecular Mass: 215.28934
• Monoisotopic Mass: 215.15214354
• SMILES: CCCCN(CCC(=O)OCC)C(=O)C
• Canonical SMILES: CCCCN(C(=O)C)CCC(=O)OCC
• InChI: InChI=1S/C11H21NO3/c1-4-6-8-12(10(3)13)9-7-11(14)15-5-2/h4-9H2,1-3H3
• InChIKey: VZRKEAFHFMSHCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(N-butylacetamido)propanoate
• IUPAC Traditional name: ethyl 3-(N-butylacetamido)propanoate
• Synonyms: Ethyl butylacetylaminopropionate; 3-[N-butyl-N-acetyl]-aminopropionic acid; ethyl ester; IR3535

Database IDs

• CAS Number: 52304-36-6
• PubChem SID: 162222166
• PubChem CID: 104150
• Chemspider ID: 94028
• Wikipedia Title: IR3535

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9586602
• LogD (pH = 7.4): 0.95866084
• Log P: 0.9586609
• Molar Refractivity: 58.4346 cm^3
• Polarizability: 22.982286 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Main Hazard: Biopesticide