(2S)-2-amino-3-(3-fluorophenyl)propanoic acid

• ChemBase ID: 815839
• Molecular Formular: C9H10FNO2
• Molecular Mass: 183.1796032
• Monoisotopic Mass: 183.06955679
• SMILES: N[C@@H](Cc1cc(ccc1)F)C(=O)O
• Canonical SMILES: OC(=O)[C@H](Cc1cccc(c1)F)N
• InChI: InChI=1S/C9H10FNO2/c10-7-3-1-2-6(4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1
• InChIKey: VWHRYODZTDMVSS-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(3-fluorophenyl)propanoic acid
• IUPAC Traditional name: 3-fluorophenylalanine
• Synonyms: 3-FLUORO-L-PHENYLALANINE

Database IDs

• CAS Number: 19883-77-3

CALCULATED PROPERTIES

• Acid pKa: 1.8590033
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0421922
• LogD (pH = 7.4): -1.046044
• Log P: -1.0422448
• Molar Refractivity: 45.3327 cm^3
• Polarizability: 17.601942 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%