3-[(phenylcarbamoyl)amino]butanoic acid

• ChemBase ID: 269176
• Molecular Formular: C11H14N2O3
• Molecular Mass: 222.24046
• Monoisotopic Mass: 222.10044232
• SMILES: C(=O)(NC(CC(=O)O)C)Nc1ccccc1
• Canonical SMILES: CC(CC(=O)O)NC(=O)Nc1ccccc1
• InChI: InChI=1S/C11H14N2O3/c1-8(7-10(14)15)12-11(16)13-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,14,15)(H2,12,13,16)
• InChIKey: ALSCTJBRKVCRAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(phenylcarbamoyl)amino]butanoic acid
• IUPAC Traditional name: 3-[(phenylcarbamoyl)amino]butanoic acid
• Synonyms: 3-[(phenylcarbamoyl)amino]butanoic acid

Database IDs

• MDL Number: MFCD02113868
• PubChem SID: 164325086
• PubChem CID: 13068944

CALCULATED PROPERTIES

• Acid pKa: 4.274184
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.01608742
• LogD (pH = 7.4): -1.7489796
• Log P: 1.2326578
• Molar Refractivity: 59.6972 cm^3
• Polarizability: 22.417328 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.208

Product Information

• Purity: 95%