3-[(2-ethylphenyl)carbamoyl]propanoic acid

• ChemBase ID: 57308
• Molecular Formular: C12H15NO3
• Molecular Mass: 221.2524
• Monoisotopic Mass: 221.10519335
• SMILES: N(C(=O)CCC(=O)O)c1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1NC(=O)CCC(=O)O
• InChI: InChI=1S/C12H15NO3/c1-2-9-5-3-4-6-10(9)13-11(14)7-8-12(15)16/h3-6H,2,7-8H2,1H3,(H,13,14)(H,15,16)
• InChIKey: JZILYRXPMRCUTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-ethylphenyl)carbamoyl]propanoic acid
• IUPAC Traditional name: 3-[(2-ethylphenyl)carbamoyl]propanoic acid
• Synonyms: 4-[(2-Ethylphenyl)amino]-4-oxobutanoic acid

Database IDs

• CAS Number: 401629-43-4
• MDL Number: MFCD00449648
• PubChem SID: 162062071
• PubChem CID: 788615

CALCULATED PROPERTIES

• Acid pKa: 4.4665027
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9232436
• LogD (pH = 7.4): -0.84205943
• Log P: 1.993809
• Molar Refractivity: 61.4565 cm^3
• Polarizability: 23.02434 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false