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

• ChemBase ID: 812503
• Molecular Formular: C14H18BrNO4
• Molecular Mass: 344.20102
• Monoisotopic Mass: 343.04192006
• SMILES: C(=O)(C[C@@H](c1c(cccc1)Br)NC(=O)OC(C)(C)C)O
• Canonical SMILES: OC(=O)C[C@@H](c1ccccc1Br)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H18BrNO4/c1-14(2,3)20-13(19)16-11(8-12(17)18)9-6-4-5-7-10(9)15/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)/t11-/m0/s1
• InChIKey: JLEZYQLFLYPMMA-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-(2-bromophenyl)-3-{[(tert-butoxy)carbonyl]amino}propanoic acid
• IUPAC Traditional name: (3S)-3-(2-bromophenyl)-3-[(tert-butoxycarbonyl)amino]propanoic acid
• Synonyms: BOC-(S)-3-AMINO-3-(2-BROMO-PHENYL)-PROPIONIC ACID

Database IDs

• CAS Number: 500770-75-2

CALCULATED PROPERTIES

• Acid pKa: 3.6404634
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2783192
• LogD (pH = 7.4): -0.19386059
• Log P: 3.1346273
• Molar Refractivity: 77.4814 cm^3
• Polarizability: 30.381668 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%