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

• ChemBase ID: 38933
• Molecular Formular: C14H18BrNO4
• Molecular Mass: 344.20102
• Monoisotopic Mass: 343.04192006
• SMILES: c1cc(c(cc1)C[C@H](C(=O)O)NC(=O)OC(C)(C)C)Br
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H](C(=O)O)Cc1ccccc1Br
• InChI: InChI=1S/C14H18BrNO4/c1-14(2,3)20-13(19)16-11(12(17)18)8-9-6-4-5-7-10(9)15/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)/t11-/m1/s1
• InChIKey: XDJSTMCSOXSTGZ-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-(2-bromophenyl)-2-{[(tert-butoxy)carbonyl]amino}propanoic acid
• IUPAC Traditional name: (2R)-3-(2-bromophenyl)-2-[(tert-butoxycarbonyl)amino]propanoic acid
• Synonyms: Boc-2-bromo-D-phenylalanine

Database IDs

• CAS Number: 261360-76-3
• MDL Number: MFCD01317703
• PubChem SID: 161002240
• PubChem CID: 7006627

CALCULATED PROPERTIES

• Acid pKa: 3.2064757
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0672572
• LogD (pH = 7.4): -0.10583244
• Log P: 3.338465
• Molar Refractivity: 77.6121 cm^3
• Polarizability: 30.383793 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false