2-amino-4-methyl-2-(trifluoromethyl)pentanoic acid

• ChemBase ID: 93229
• Molecular Formular: C7H12F3NO2
• Molecular Mass: 199.1708896
• Monoisotopic Mass: 199.08201329
• SMILES: OC(=O)C(C(F)(F)F)(CC(C)C)N
• Canonical SMILES: CC(CC(C(F)(F)F)(C(=O)O)N)C
• InChI: InChI=1S/C7H12F3NO2/c1-4(2)3-6(11,5(12)13)7(8,9)10/h4H,3,11H2,1-2H3,(H,12,13)
• InChIKey: LYDLDBAPMHIAHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-methyl-2-(trifluoromethyl)pentanoic acid
• IUPAC Traditional name: 2-amino-4-methyl-2-(trifluoromethyl)pentanoic acid
• Synonyms: DL-2-(Trifluoromethyl)leucine; 2-amino-4-methyl-2-(trifluoromethyl)pentanoic acid

Database IDs

• MDL Number: MFCD01320809
• PubChem SID: 162079914
• PubChem CID: 2777529

CALCULATED PROPERTIES

• Acid pKa: 1.8643837
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.096134976
• LogD (pH = 7.4): -1.5488924
• Log P: 0.45808107
• Molar Refractivity: 39.5857 cm^3
• Polarizability: 15.250335 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.052

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%