2-amino-3-(4-fluorophenyl)-3-hydroxypropanoic acid

• ChemBase ID: 169131
• Molecular Formular: C9H10FNO3
• Molecular Mass: 199.1790032
• Monoisotopic Mass: 199.06447141
• SMILES: c1c(ccc(c1)C(C(N)C(=O)O)O)F
• Canonical SMILES: OC(C(C(=O)O)N)c1ccc(cc1)F
• InChI: InChI=1S/C9H10FNO3/c10-6-3-1-5(2-4-6)8(12)7(11)9(13)14/h1-4,7-8,12H,11H2,(H,13,14)
• InChIKey: YSNNRQFRXBIYIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(4-fluorophenyl)-3-hydroxypropanoic acid
• IUPAC Traditional name: 2-amino-3-(4-fluorophenyl)-3-hydroxypropanoic acid
• Synonyms: 3-(p-Fluorophenyl)serine; 4-Fluoro-β-hydroxy-phenylalanine

Database IDs

• CAS Number: 322-03-2
• PubChem SID: 162263263
• PubChem CID: 262091

CALCULATED PROPERTIES

• Acid pKa: 1.6765383
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.961048
• LogD (pH = 7.4): -1.974043
• Log P: -1.9610494
• Molar Refractivity: 46.5402 cm^3
• Polarizability: 18.280304 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - F591880

Amino acid derivative