3-{[(tert-butoxy)carbonyl]amino}-2-[(4-chlorophenyl)methyl]propanoic acid

• ChemBase ID: 800870
• Molecular Formular: C15H20ClNO4
• Molecular Mass: 313.7766
• Monoisotopic Mass: 313.10808581
• SMILES: C(=O)(C(Cc1ccc(cc1)Cl)CNC(=O)OC(C)(C)C)O
• Canonical SMILES: O=C(OC(C)(C)C)NCC(C(=O)O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C15H20ClNO4/c1-15(2,3)21-14(20)17-9-11(13(18)19)8-10-4-6-12(16)7-5-10/h4-7,11H,8-9H2,1-3H3,(H,17,20)(H,18,19)
• InChIKey: DJJSHFXWIZOOFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(tert-butoxy)carbonyl]amino}-2-[(4-chlorophenyl)methyl]propanoic acid
• IUPAC Traditional name: 3-[(tert-butoxycarbonyl)amino]-2-[(4-chlorophenyl)methyl]propanoic acid
• Synonyms: 2-(tert-Butoxycarbonylamino-methyl)-3-(4-chloro-phenyl)-propionic acid

Database IDs

• CAS Number: 886366-43-4

CALCULATED PROPERTIES

• Acid pKa: 4.312306
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0940042
• LogD (pH = 7.4): 0.3530384
• Log P: 3.307038
• Molar Refractivity: 79.6511 cm^3
• Polarizability: 31.242706 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%