(2R,5R)-6,6,6-trifluoro-5-(methylamino)-2-(phenylformamido)hexanoic acid hydrochloride

• ChemBase ID: 281182
• Molecular Formular: C14H18ClF3N2O3
• Molecular Mass: 354.7525296
• Monoisotopic Mass: 354.09580479
• SMILES: C([C@@H](CC[C@@H](NC(=O)c1ccccc1)C(=O)O)NC)(F)(F)F.Cl
• Canonical SMILES: CN[C@@H](C(F)(F)F)CC[C@H](C(=O)O)NC(=O)c1ccccc1.Cl
• InChI: InChI=1S/C14H17F3N2O3.ClH/c1-18-11(14(15,16)17)8-7-10(13(21)22)19-12(20)9-5-3-2-4-6-9;/h2-6,10-11,18H,7-8H2,1H3,(H,19,20)(H,21,22);1H/t10-,11-;/m1./s1
• InChIKey: LKIZNMGLSBHOAG-NDXYWBNTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,5R)-6,6,6-trifluoro-5-(methylamino)-2-(phenylformamido)hexanoic acid hydrochloride
• IUPAC Traditional name: (2R,5R)-6,6,6-trifluoro-5-(methylamino)-2-(phenylformamido)hexanoic acid hydrochloride
• Synonyms: (2R,5R)-2-(benzoylamino)-6,6,6-trifluoro-5-(methylamino)hexanoic acid hydrochloride

Database IDs

• MDL Number: MFCD11099902
• PubChem SID: 180666713
• PubChem CID: 43810938

CALCULATED PROPERTIES

• Acid pKa: 3.650704
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.02345319
• LogD (pH = 7.4): -1.3349917
• Log P: 0.20869802
• Molar Refractivity: 73.2177 cm^3
• Polarizability: 27.51731 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.417

Product Information

• Purity: 95%