3-amino-3-[4-(tert-butoxy)phenyl]propanoic acid

• ChemBase ID: 813134
• Molecular Formular: C13H19NO3
• Molecular Mass: 237.29486
• Monoisotopic Mass: 237.13649347
• SMILES: C(=O)(CC(c1ccc(cc1)OC(C)(C)C)N)O
• Canonical SMILES: NC(c1ccc(cc1)OC(C)(C)C)CC(=O)O
• InChI: InChI=1S/C13H19NO3/c1-13(2,3)17-10-6-4-9(5-7-10)11(14)8-12(15)16/h4-7,11H,8,14H2,1-3H3,(H,15,16)
• InChIKey: FSXLNHXWRHGKMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-[4-(tert-butoxy)phenyl]propanoic acid
• IUPAC Traditional name: 3-amino-3-[4-(tert-butoxy)phenyl]propanoic acid
• Synonyms: 3-AMINO-3-(4-TERT-BUTOXY-PHENYL)-PROPIONIC ACID

Database IDs

• CAS Number: 372144-19-9

CALCULATED PROPERTIES

• Acid pKa: 3.263303
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.4945786
• LogD (pH = 7.4): -0.49397266
• Log P: -0.49312815
• Molar Refractivity: 65.2544 cm^3
• Polarizability: 25.927889 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%