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

• ChemBase ID: 800871
• Molecular Formular: C15H20BrNO4
• Molecular Mass: 358.2276
• Monoisotopic Mass: 357.05757013
• SMILES: C(=O)(C(Cc1ccc(cc1)Br)CNC(=O)OC(C)(C)C)O
• Canonical SMILES: O=C(OC(C)(C)C)NCC(C(=O)O)Cc1ccc(cc1)Br
• InChI: InChI=1S/C15H20BrNO4/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: RWFDAYQTXHFBKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 886364-20-1

CALCULATED PROPERTIES

• Acid pKa: 3.73377
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7055665
• LogD (pH = 7.4): 0.18019491
• Log P: 3.4717462
• Molar Refractivity: 82.4691 cm^3
• Polarizability: 32.197952 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%