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

• ChemBase ID: 57338
• Molecular Formular: C12H15NO3
• Molecular Mass: 221.2524
• Monoisotopic Mass: 221.10519335
• SMILES: C(=O)(CCC(=O)O)Nc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)NC(=O)CCC(=O)O
• InChI: InChI=1S/C12H15NO3/c1-2-9-4-3-5-10(8-9)13-11(14)6-7-12(15)16/h3-5,8H,2,6-7H2,1H3,(H,13,14)(H,15,16)
• InChIKey: IZJIRCVZHFGXPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 550312-50-0
• MDL Number: MFCD01351263
• PubChem SID: 162062101
• PubChem CID: 888006

CALCULATED PROPERTIES

• Acid pKa: 4.2380056
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.71102446
• LogD (pH = 7.4): -1.0134312
• Log P: 1.993809
• Molar Refractivity: 61.4565 cm^3
• Polarizability: 23.023785 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