(2S,3S)-2-amino-4-fluoro-3-hydroxybutanoic acid

• ChemBase ID: 53048
• Molecular Formular: C4H8FNO3
• Molecular Mass: 137.1096232
• Monoisotopic Mass: 137.04882134
• SMILES: OC(=O)[C@H]([C@@H](CF)O)N
• Canonical SMILES: FC[C@H]([C@@H](C(=O)O)N)O
• InChI: InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/t2-,3+/m1/s1
• InChIKey: GTFWIYJIEXNAOL-GBXIJSLDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-2-amino-4-fluoro-3-hydroxybutanoic acid
• IUPAC Traditional name: 4-fluorothreonine
• Synonyms: (2S,3S)-2-Amino-4-fluoro-3-hydroxybutanoic acid

Database IDs

• CAS Number: 102130-93-8
• MDL Number: MFCD01679778
• PubChem SID: 162057811
• PubChem CID: 128057

CALCULATED PROPERTIES

• Acid pKa: 1.961404
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.6269228
• LogD (pH = 7.4): -3.6390445
• Log P: -3.6270401
• Molar Refractivity: 26.3114 cm^3
• Polarizability: 10.763782 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%