2-[(carboxymethyl)[(1E)-4,4,4-trifluoro-3-oxobut-1-en-1-yl]amino]acetic acid

• ChemBase ID: 228350
• Molecular Formular: C8H8F3NO5
• Molecular Mass: 255.1480296
• Monoisotopic Mass: 255.03545702
• SMILES: C(C(=O)/C=C/N(CC(=O)O)CC(=O)O)(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)/C=C/N(CC(=O)O)CC(=O)O
• InChI: InChI=1S/C8H8F3NO5/c9-8(10,11)5(13)1-2-12(3-6(14)15)4-7(16)17/h1-2H,3-4H2,(H,14,15)(H,16,17)/b2-1+
• InChIKey: ZMGALEHAOSHFFD-OWOJBTEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(carboxymethyl)[(1E)-4,4,4-trifluoro-3-oxobut-1-en-1-yl]amino]acetic acid
• IUPAC Traditional name: [(carboxymethyl)[(1E)-4,4,4-trifluoro-3-oxobut-1-en-1-yl]amino]acetic acid
• Synonyms: [Carboxymethyl-(4,4,4-trifluoro-3-oxo-but-1-enyl)-amino]-acetic acid

Database IDs

• MDL Number: MFCD03965937
• PubChem SID: 164284260
• PubChem CID: 2389939

CALCULATED PROPERTIES

• Acid pKa: 2.137485
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.0764709
• LogD (pH = 7.4): -6.0453024
• Log P: -0.059178613
• Molar Refractivity: 47.7264 cm^3
• Polarizability: 17.508617 Å^3
• Polar Surface Area: 94.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.38

Product Information

• Purity: 95%