2-(3-bromophenyl)-2-{[(tert-butoxy)carbonyl]amino}acetic acid

• ChemBase ID: 116818
• Molecular Formular: C13H16BrNO4
• Molecular Mass: 330.17444
• Monoisotopic Mass: 329.02627
• SMILES: C(=O)(NC(C(=O)O)c1cc(Br)ccc1)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC(c1cccc(c1)Br)C(=O)O
• InChI: InChI=1S/C13H16BrNO4/c1-13(2,3)19-12(18)15-10(11(16)17)8-5-4-6-9(14)7-8/h4-7,10H,1-3H3,(H,15,18)(H,16,17)
• InChIKey: ZHAAYALRXSZQLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromophenyl)-2-{[(tert-butoxy)carbonyl]amino}acetic acid
• IUPAC Traditional name: (3-bromophenyl)[(tert-butoxycarbonyl)amino]acetic acid
• Synonyms: (3-bromophenyl)[(tert-butoxycarbonyl)amino]acetic acid

Database IDs

• MDL Number: MFCD07388845
• PubChem SID: 162101609
• PubChem CID: 20823784

CALCULATED PROPERTIES

• Acid pKa: 3.028656
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6134139
• LogD (pH = 7.4): -0.4212879
• Log P: 3.049804
• Molar Refractivity: 72.8571 cm^3
• Polarizability: 28.56801 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.288

Product Information

• Purity: 95+%