3-amino-5-phenylpentanoic acid

• ChemBase ID: 801030
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: C(=O)(CC(CCc1ccccc1)N)O
• Canonical SMILES: NC(CC(=O)O)CCc1ccccc1
• InChI: InChI=1S/C11H15NO2/c12-10(8-11(13)14)7-6-9-4-2-1-3-5-9/h1-5,10H,6-8,12H2,(H,13,14)
• InChIKey: CJJYCYZKUNRKFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-phenylpentanoic acid
• IUPAC Traditional name: 3-amino-5-phenylpentanoic acid
• Synonyms: 3-Amino-5-phenyl-pentanoic acid

Database IDs

• CAS Number: 91247-38-0

CALCULATED PROPERTIES

• Acid pKa: 4.273207
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6761383
• LogD (pH = 7.4): -0.6561424
• Log P: -0.65629566
• Molar Refractivity: 54.3416 cm^3
• Polarizability: 21.493868 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%