2-amino-5-oxo-5-(2,2,2-trichloroethoxy)pentanoic acid

• ChemBase ID: 134082
• Molecular Formular: C7H10Cl3NO4
• Molecular Mass: 278.5176
• Monoisotopic Mass: 276.96754085
• SMILES: C(CC(=O)OCC(Cl)(Cl)Cl)C(C(=O)O)N
• Canonical SMILES: NC(C(=O)O)CCC(=O)OCC(Cl)(Cl)Cl
• InChI: InChI=1S/C7H10Cl3NO4/c8-7(9,10)3-15-5(12)2-1-4(11)6(13)14/h4H,1-3,11H2,(H,13,14)
• InChIKey: ZKAVMZAGITUCAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-oxo-5-(2,2,2-trichloroethoxy)pentanoic acid
• IUPAC Traditional name: 2-amino-5-oxo-5-(2,2,2-trichloroethoxy)pentanoic acid
• Synonyms: L-Glutamic acid γ-(2,2,2-trichloroethyl) ester

Database IDs

• CAS Number: 92739-23-6
• MDL Number: MFCD00156116
• PubChem SID: 24895218; 162228359
• PubChem CID: 4676557

CALCULATED PROPERTIES

• Acid pKa: 1.5171628
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.473399
• LogD (pH = 7.4): -1.4764915
• Log P: -1.4734601
• Molar Refractivity: 56.0113 cm^3
• Polarizability: 22.379122 Å^3
• Polar Surface Area: 89.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3

Product Information

• Purity: >99% (TLC)