3-[(2-oxo-2-phenylethyl)carbamoyl]propanoic acid

• ChemBase ID: 263841
• Molecular Formular: C12H13NO4
• Molecular Mass: 235.23592
• Monoisotopic Mass: 235.0844579
• SMILES: C(=O)(NCC(=O)c1ccccc1)CCC(=O)O
• Canonical SMILES: O=C(NCC(=O)c1ccccc1)CCC(=O)O
• InChI: InChI=1S/C12H13NO4/c14-10(9-4-2-1-3-5-9)8-13-11(15)6-7-12(16)17/h1-5H,6-8H2,(H,13,15)(H,16,17)
• InChIKey: DCAKUOVISGPERC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00207941
• PubChem SID: 164319751
• PubChem CID: 2743294

CALCULATED PROPERTIES

• Acid pKa: 3.880807
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3737278
• LogD (pH = 7.4): -2.9729297
• Log P: 0.25047284
• Molar Refractivity: 60.1576 cm^3
• Polarizability: 23.205328 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): 0.591

Product Information

• Purity: 95%