4-amino-5-(tert-butoxy)-4-(4-chlorophenyl)-5-oxopentanoic acid

• ChemBase ID: 797275
• Molecular Formular: C15H20ClNO4
• Molecular Mass: 313.7766
• Monoisotopic Mass: 313.10808581
• SMILES: C(CC(c1ccc(cc1)Cl)(N)C(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: O=C(C(c1ccc(cc1)Cl)(CCC(=O)O)N)OC(C)(C)C
• InChI: InChI=1S/C15H20ClNO4/c1-14(2,3)21-13(20)15(17,9-8-12(18)19)10-4-6-11(16)7-5-10/h4-7H,8-9,17H2,1-3H3,(H,18,19)
• InChIKey: OZIJOGQRVQJHOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-5-(tert-butoxy)-4-(4-chlorophenyl)-5-oxopentanoic acid
• IUPAC Traditional name: 4-amino-5-(tert-butoxy)-4-(4-chlorophenyl)-5-oxopentanoic acid
• Synonyms: 3-Boc-AMino-3-(4'-Chlorophenyl)propioinic acid

Database IDs

• CAS Number: 284493-65-8

CALCULATED PROPERTIES

• Acid pKa: 4.0198
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.47011694
• LogD (pH = 7.4): -0.024770852
• Log P: 0.45476833
• Molar Refractivity: 79.2445 cm^3
• Polarizability: 31.612751 Å^3
• Polar Surface Area: 89.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%