2-amino-4-carbamoyl-2-fluorobutanoic acid

• ChemBase ID: 95157
• Molecular Formular: C5H9FN2O3
• Molecular Mass: 164.1349632
• Monoisotopic Mass: 164.05972038
• SMILES: NC(C(=O)O)(F)CCC(=O)N
• Canonical SMILES: NC(=O)CCC(C(=O)O)(F)N
• InChI: InChI=1S/C5H9FN2O3/c6-5(8,4(10)11)2-1-3(7)9/h1-2,8H2,(H2,7,9)(H,10,11)
• InChIKey: SFRQIQMVUGFBRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-carbamoyl-2-fluorobutanoic acid
• IUPAC Traditional name: 2-amino-4-carbamoyl-2-fluorobutanoic acid
• Synonyms: DL-erythro-4-Fluoroisoglutamine

Database IDs

• MDL Number: MFCD06247544
• PubChem SID: 162081807
• PubChem CID: 2737349

CALCULATED PROPERTIES

• Acid pKa: 3.5703037
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.335246
• LogD (pH = 7.4): -4.647963
• Log P: -1.5338769
• Molar Refractivity: 33.3818 cm^3
• Polarizability: 13.204224 Å^3
• Polar Surface Area: 106.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant