3-[(1-oxo-1-phenylpropan-2-yl)carbamoyl]propanoic acid

• ChemBase ID: 271125
• Molecular Formular: C13H15NO4
• Molecular Mass: 249.2625
• Monoisotopic Mass: 249.10010797
• SMILES: C(=O)(C(NC(=O)CCC(=O)O)C)c1ccccc1
• Canonical SMILES: O=C(NC(C(=O)c1ccccc1)C)CCC(=O)O
• InChI: InChI=1S/C13H15NO4/c1-9(14-11(15)7-8-12(16)17)13(18)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,14,15)(H,16,17)
• InChIKey: YFPBAJNPXNBYJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-oxo-1-phenylpropan-2-yl)carbamoyl]propanoic acid
• IUPAC Traditional name: 3-[(1-oxo-1-phenylpropan-2-yl)carbamoyl]propanoic acid
• Synonyms: 3-[(1-oxo-1-phenylpropan-2-yl)carbamoyl]propanoic acid

Database IDs

• MDL Number: MFCD17977080
• PubChem SID: 164327035
• PubChem CID: 50987529

CALCULATED PROPERTIES

• Acid pKa: 3.9796958
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.70974874
• LogD (pH = 7.4): -2.3513649
• Log P: 0.8192371
• Molar Refractivity: 64.6515 cm^3
• Polarizability: 25.034952 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C
• Hydrophobicity(logP): 0.9

Product Information

• Purity: 95%