2-(5-bromo-2-methoxyphenyl)-2-{[(tert-butoxy)carbonyl]amino}acetic acid

• ChemBase ID: 116820
• Molecular Formular: C14H18BrNO5
• Molecular Mass: 360.20042
• Monoisotopic Mass: 359.03683468
• SMILES: c1(C(NC(=O)OC(C)(C)C)C(=O)O)c(ccc(c1)Br)OC
• Canonical SMILES: COc1ccc(cc1C(C(=O)O)NC(=O)OC(C)(C)C)Br
• InChI: InChI=1S/C14H18BrNO5/c1-14(2,3)21-13(19)16-11(12(17)18)9-7-8(15)5-6-10(9)20-4/h5-7,11H,1-4H3,(H,16,19)(H,17,18)
• InChIKey: AYGISBSQMXCRMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-bromo-2-methoxyphenyl)-2-{[(tert-butoxy)carbonyl]amino}acetic acid
• IUPAC Traditional name: (5-bromo-2-methoxyphenyl)[(tert-butoxycarbonyl)amino]acetic acid
• Synonyms: (5-bromo-2-methoxyphenyl)[(tert-butoxycarbonyl)amino]acetic acid

Database IDs

• MDL Number: MFCD16653115
• PubChem SID: 162101744
• PubChem CID: 45496513

CALCULATED PROPERTIES

• Acid pKa: 2.910882
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.34906432
• LogD (pH = 7.4): -0.5921317
• Log P: 2.8921325
• Molar Refractivity: 79.3203 cm^3
• Polarizability: 31.13042 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.242

Product Information

• Purity: 95+%