2-pentanamido-3-phenylpropanoic acid

• ChemBase ID: 246172
• Molecular Formular: C14H19NO3
• Molecular Mass: 249.30556
• Monoisotopic Mass: 249.13649347
• SMILES: C(C(=O)O)(NC(=O)CCCC)Cc1ccccc1
• Canonical SMILES: CCCCC(=O)NC(C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C14H19NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3,(H,15,16)(H,17,18)
• InChIKey: YXQLJEQFZUMUPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-pentanamido-3-phenylpropanoic acid
• IUPAC Traditional name: 2-pentanamido-3-phenylpropanoic acid
• Synonyms: 2-pentanamido-3-phenylpropanoic acid

Database IDs

• MDL Number: MFCD09811748
• PubChem SID: 164302082
• PubChem CID: 13890535

CALCULATED PROPERTIES

• Acid pKa: 4.208361
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1753536
• LogD (pH = 7.4): -0.5416188
• Log P: 2.4861348
• Molar Refractivity: 68.389 cm^3
• Polarizability: 26.78393 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.407

Product Information

• Purity: 95%