2-(2-phenylacetamido)pentanoic acid

• ChemBase ID: 273723
• Molecular Formular: C13H17NO3
• Molecular Mass: 235.27898
• Monoisotopic Mass: 235.12084341
• SMILES: C(=O)(NC(C(=O)O)CCC)Cc1ccccc1
• Canonical SMILES: CCCC(C(=O)O)NC(=O)Cc1ccccc1
• InChI: InChI=1S/C13H17NO3/c1-2-6-11(13(16)17)14-12(15)9-10-7-4-3-5-8-10/h3-5,7-8,11H,2,6,9H2,1H3,(H,14,15)(H,16,17)
• InChIKey: KTTWUNXJQQFZLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-phenylacetamido)pentanoic acid
• IUPAC Traditional name: 2-(2-phenylacetamido)pentanoic acid
• Synonyms: 2-(2-phenylacetamido)pentanoic acid

Database IDs

• MDL Number: MFCD12096975
• PubChem SID: 164329633
• PubChem CID: 43630311

CALCULATED PROPERTIES

• Acid pKa: 4.148015
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.67356384
• LogD (pH = 7.4): -1.0265787
• Log P: 2.0415661
• Molar Refractivity: 63.788 cm^3
• Polarizability: 24.945433 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 - 135°C
• Hydrophobicity(logP): 2.144

Product Information

• Purity: 95%