2-{4-[2-amino-3-(tert-butoxy)-3-oxopropyl]phenyl}acetic acid

• ChemBase ID: 810405
• Molecular Formular: C15H21NO4
• Molecular Mass: 279.33154
• Monoisotopic Mass: 279.14705816
• SMILES: C(C(=O)O)c1ccc(cc1)CC(N)C(=O)OC(C)(C)C
• Canonical SMILES: NC(C(=O)OC(C)(C)C)Cc1ccc(cc1)CC(=O)O
• InChI: InChI=1S/C15H21NO4/c1-15(2,3)20-14(19)12(16)8-10-4-6-11(7-5-10)9-13(17)18/h4-7,12H,8-9,16H2,1-3H3,(H,17,18)
• InChIKey: SMALXADJFIGVRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[2-amino-3-(tert-butoxy)-3-oxopropyl]phenyl}acetic acid
• IUPAC Traditional name: {4-[2-amino-3-(tert-butoxy)-3-oxopropyl]phenyl}acetic acid
• Synonyms: [4-(2-BOC-AMINO-ETHYL)-PHENYL]-ACETIC ACID

Database IDs

• CAS Number: 132691-14-6

CALCULATED PROPERTIES

• Acid pKa: 3.850414
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.3121849
• LogD (pH = 7.4): -0.80880255
• Log P: -0.31970948
• Molar Refractivity: 74.9986 cm^3
• Polarizability: 29.710915 Å^3
• Polar Surface Area: 89.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%