3-(phenylformamido)butanoic acid

• ChemBase ID: 251235
• Molecular Formular: C11H13NO3
• Molecular Mass: 207.22582
• Monoisotopic Mass: 207.08954328
• SMILES: C(=O)(NC(CC(=O)O)C)c1ccccc1
• Canonical SMILES: CC(CC(=O)O)NC(=O)c1ccccc1
• InChI: InChI=1S/C11H13NO3/c1-8(7-10(13)14)12-11(15)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,12,15)(H,13,14)
• InChIKey: UKRUGGNUDYQEGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(phenylformamido)butanoic acid
• IUPAC Traditional name: 3-(phenylformamido)butanoic acid
• Synonyms: 3-(benzoylamino)butanoic acid

Database IDs

• MDL Number: MFCD09383882
• PubChem SID: 164307145
• PubChem CID: 12580047

CALCULATED PROPERTIES

• Acid pKa: 4.209501
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.13057187
• LogD (pH = 7.4): -1.8478411
• Log P: 1.1791333
• Molar Refractivity: 55.2359 cm^3
• Polarizability: 21.065525 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.031

Product Information

• Purity: 95%