(2R,4R)-2-amino-4-fluoropentanedioic acid

• ChemBase ID: 97020
• Molecular Formular: C5H8FNO4
• Molecular Mass: 165.1197232
• Monoisotopic Mass: 165.04373596
• SMILES: OC(=O)[C@@H](C[C@H](C(=O)O)N)F
• Canonical SMILES: OC(=O)[C@@H](C[C@H](C(=O)O)F)N
• InChI: InChI=1S/C5H8FNO4/c6-2(4(8)9)1-3(7)5(10)11/h2-3H,1,7H2,(H,8,9)(H,10,11)/t2-,3-/m1/s1
• InChIKey: JPSHPWJJSVEEAX-PWNYCUMCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,4R)-2-amino-4-fluoropentanedioic acid
• IUPAC Traditional name: (2R,4R)-2-amino-4-fluoropentanedioic acid
• Synonyms: DL-threo-4-Fluoroglutamic acid 99.9%

Database IDs

• CAS Number: 91383-47-0
• MDL Number: MFCD00153162
• PubChem SID: 162083648
• PubChem CID: 7005051

CALCULATED PROPERTIES

• Acid pKa: 1.7786096
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -5.10562
• LogD (pH = 7.4): -6.579975
• Log P: -3.3532505
• Molar Refractivity: 31.0442 cm^3
• Polarizability: 12.607549 Å^3
• Polar Surface Area: 100.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194-195°C

Safety Information

• Storage Warning: Irritant