(2R)-3-(4-bromophenyl)-2-acetamidopropanoic acid

• ChemBase ID: 83805
• Molecular Formular: C11H12BrNO3
• Molecular Mass: 286.12188
• Monoisotopic Mass: 285.00005525
• SMILES: N([C@@H](C(=O)O)Cc1ccc(cc1)Br)C(=O)C
• Canonical SMILES: OC(=O)[C@@H](Cc1ccc(cc1)Br)NC(=O)C
• InChI: InChI=1S/C11H12BrNO3/c1-7(14)13-10(11(15)16)6-8-2-4-9(12)5-3-8/h2-5,10H,6H2,1H3,(H,13,14)(H,15,16)/t10-/m1/s1
• InChIKey: LDCUXIARELPUCD-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-(4-bromophenyl)-2-acetamidopropanoic acid
• IUPAC Traditional name: (2R)-3-(4-bromophenyl)-2-acetamidopropanoic acid
• Synonyms: (S)-N-Acetyl-4-bromophenylalanine; N-Acetyl-4-bromo-L-phenylalanine 95%

Database IDs

• CAS Number: 171095-12-8
• MDL Number: MFCD03094633
• PubChem SID: 162070922
• PubChem CID: 2735236

CALCULATED PROPERTIES

• Acid pKa: 3.0608027
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7416551
• LogD (pH = 7.4): -1.8017015
• Log P: 1.6652143
• Molar Refractivity: 62.1829 cm^3
• Polarizability: 24.18515 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191-193°C

Safety Information

• Storage Warning: Irritant