3-[(1-phenylethyl)carbamoyl]propanoic acid

• ChemBase ID: 243403
• Molecular Formular: C12H15NO3
• Molecular Mass: 221.2524
• Monoisotopic Mass: 221.10519335
• SMILES: N(C(=O)CCC(=O)O)C(c1ccccc1)C
• Canonical SMILES: CC(c1ccccc1)NC(=O)CCC(=O)O
• InChI: InChI=1S/C12H15NO3/c1-9(10-5-3-2-4-6-10)13-11(14)7-8-12(15)16/h2-6,9H,7-8H2,1H3,(H,13,14)(H,15,16)
• InChIKey: WUEKFTPKHWMMIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-phenylethyl)carbamoyl]propanoic acid
• IUPAC Traditional name: 3-[(1-phenylethyl)carbamoyl]propanoic acid
• Synonyms: 3-[(1-phenylethyl)carbamoyl]propanoic acid

Database IDs

• MDL Number: MFCD00040436
• PubChem SID: 164299313
• PubChem CID: 2826757

CALCULATED PROPERTIES

• Acid pKa: 4.463608
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.08609161
• LogD (pH = 7.4): -1.6788746
• Log P: 1.1592987
• Molar Refractivity: 59.2873 cm^3
• Polarizability: 23.107845 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.234

Product Information

• Purity: 95%