(4R)-5-ethoxy-5-oxo-4-(trifluoroacetamido)pentanoic acid

• ChemBase ID: 93267
• Molecular Formular: C9H12F3NO5
• Molecular Mass: 271.1904896
• Monoisotopic Mass: 271.06675715
• SMILES: N([C@@H](C(=O)OCC)CCC(=O)O)C(=O)C(F)(F)F
• Canonical SMILES: CCOC(=O)[C@H](NC(=O)C(F)(F)F)CCC(=O)O
• InChI: InChI=1S/C9H12F3NO5/c1-2-18-7(16)5(3-4-6(14)15)13-8(17)9(10,11)12/h5H,2-4H2,1H3,(H,13,17)(H,14,15)/t5-/m1/s1
• InChIKey: FDYYYAZAOZPMTO-RXMQYKEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R)-5-ethoxy-5-oxo-4-(trifluoroacetamido)pentanoic acid
• IUPAC Traditional name: (4R)-5-ethoxy-5-oxo-4-(trifluoroacetamido)pentanoic acid
• Synonyms: 1-Ethyl-N-(trifluoroacetyl)-(L)-glutamic acid; (L)-N-(Trifluoroacetyl)glutamic acid 1-ethyl ester

Database IDs

• MDL Number: MFCD03452733
• PubChem SID: 162079952
• PubChem CID: 44717189

CALCULATED PROPERTIES

• Acid pKa: 4.025155
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3349065
• LogD (pH = 7.4): -3.472279
• Log P: 0.5220152
• Molar Refractivity: 51.2594 cm^3
• Polarizability: 19.727245 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant