3-(4-oxo-4-phenylbutanamido)propanoic acid

• ChemBase ID: 251392
• Molecular Formular: C13H15NO4
• Molecular Mass: 249.2625
• Monoisotopic Mass: 249.10010797
• SMILES: C(=O)(CCNC(=O)CCC(=O)c1ccccc1)O
• Canonical SMILES: O=C(NCCC(=O)O)CCC(=O)c1ccccc1
• InChI: InChI=1S/C13H15NO4/c15-11(10-4-2-1-3-5-10)6-7-12(16)14-9-8-13(17)18/h1-5H,6-9H2,(H,14,16)(H,17,18)
• InChIKey: AXWVDNBRCWUIRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-oxo-4-phenylbutanamido)propanoic acid
• IUPAC Traditional name: 3-(4-oxo-4-phenylbutanamido)propanoic acid
• Synonyms: 3-[(4-oxo-4-phenylbutanoyl)amino]propanoic acid

Database IDs

• MDL Number: MFCD07690521
• PubChem SID: 164307302
• PubChem CID: 7131782

CALCULATED PROPERTIES

• Acid pKa: 3.8621216
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1547416
• LogD (pH = 7.4): -2.7452645
• Log P: 0.4874856
• Molar Refractivity: 64.857 cm^3
• Polarizability: 25.035954 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C
• Hydrophobicity(logP): 0.892

Product Information

• Purity: 95%