3-amino-3-(2-phenylcyclopropyl)propanoic acid

• ChemBase ID: 806245
• Molecular Formular: C12H15NO2
• Molecular Mass: 205.253
• Monoisotopic Mass: 205.11027873
• SMILES: C(=O)(CC(C1C(C1)c1ccccc1)N)O
• Canonical SMILES: OC(=O)CC(C1CC1c1ccccc1)N
• InChI: InChI=1S/C12H15NO2/c13-11(7-12(14)15)10-6-9(10)8-4-2-1-3-5-8/h1-5,9-11H,6-7,13H2,(H,14,15)
• InChIKey: FNTLVAJXUYPTLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-(2-phenylcyclopropyl)propanoic acid
• IUPAC Traditional name: 3-amino-3-(2-phenylcyclopropyl)propanoic acid
• Synonyms: TRANS-3-AMINO-3-(2-PHENYL-CYCLOPROPYL)-PROPIONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 4.1415143
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.92720276
• LogD (pH = 7.4): -0.9123885
• Log P: -0.91245013
• Molar Refractivity: 56.9586 cm^3
• Polarizability: 22.605864 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%