2-amino-4-(2,2,2-trifluoro-1-hydroxyethyl)pentanedioic acid

• ChemBase ID: 280846
• Molecular Formular: C7H10F3NO5
• Molecular Mass: 245.1532096
• Monoisotopic Mass: 245.05110709
• SMILES: C(C(C(F)(F)F)O)(CC(C(=O)O)N)C(=O)O
• Canonical SMILES: OC(=O)C(C(C(F)(F)F)O)CC(C(=O)O)N
• InChI: InChI=1S/C7H10F3NO5/c8-7(9,10)4(12)2(5(13)14)1-3(11)6(15)16/h2-4,12H,1,11H2,(H,13,14)(H,15,16)
• InChIKey: XAMYXOTWXHQIPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(2,2,2-trifluoro-1-hydroxyethyl)pentanedioic acid
• IUPAC Traditional name: 2-amino-4-(2,2,2-trifluoro-1-hydroxyethyl)pentanedioic acid
• Synonyms: 2-amino-4-(2,2,2-trifluoro-1-hydroxyethyl)pentanedioic acid

Database IDs

• MDL Number: MFCD09971703
• PubChem SID: 180666377
• PubChem CID: 43810878

CALCULATED PROPERTIES

• Acid pKa: 1.6857189
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -4.522388
• LogD (pH = 7.4): -6.136585
• Log P: -2.9833245
• Molar Refractivity: 42.7572 cm^3
• Polarizability: 16.84415 Å^3
• Polar Surface Area: 120.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.616

Product Information

• Purity: 95%