(2S)-2-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}-6-(trifluoroacetamido)hexanoic acid

• ChemBase ID: 797278
• Molecular Formular: C20H27F3N2O5
• Molecular Mass: 432.4339896
• Monoisotopic Mass: 432.18720663
• SMILES: C(=O)([C@H](CCCCNC(=O)C(F)(F)F)N[C@H](C(=O)OCC)CCc1ccccc1)O
• Canonical SMILES: CCOC(=O)[C@@H](N[C@H](C(=O)O)CCCCNC(=O)C(F)(F)F)CCc1ccccc1
• InChI: InChI=1S/C20H27F3N2O5/c1-2-30-18(28)16(12-11-14-8-4-3-5-9-14)25-15(17(26)27)10-6-7-13-24-19(29)20(21,22)23/h3-5,8-9,15-16,25H,2,6-7,10-13H2,1H3,(H,24,29)(H,26,27)/t15-,16-/m0/s1
• InChIKey: YNLDFNVDZZGPHE-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}-6-(trifluoroacetamido)hexanoic acid
• IUPAC Traditional name: (2S)-2-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}-6-(trifluoroacetamido)hexanoic acid
• Synonyms: (S)-2-(((S)-1-Ethoxy-1-oxo-4-phenylbutan-2-yl)aMino)-6-(2,2,2-trifluoroacetaMido)hexanoic acid

Database IDs

• CAS Number: 116169-90-5

CALCULATED PROPERTIES

• Acid pKa: 3.5820575
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.904842
• LogD (pH = 7.4): -0.10770263
• Log P: 2.0663838
• Molar Refractivity: 102.3543 cm^3
• Polarizability: 39.513306 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%