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Home > Fluorides > 128656-63-3
128656-63-3 | Acetamide, N-[(1S)-3,3,3-trifluoro-2-oxo-1-(phenylmethyl)propyl]-
CAS No: 128656-63-3 Catalog No: AG000Y9G MDL No:
Product Description
Catalog Number:
AG000Y9G
Chemical Name:
Acetamide, N-[(1S)-3,3,3-trifluoro-2-oxo-1-(phenylmethyl)propyl]-
CAS Number:
128656-63-3
Molecular Formula:
C12H12F3NO2
Molecular Weight:
259.2244
IUPAC Name:
N-[(2S)-5,5,5-trifluoro-3,4-dioxo-1-phenylpentan-2-yl]acetamide
InChI:
InChI=1S/C13H12F3NO3/c1-8(18)17-10(7-9-5-3-2-4-6-9)11(19)12(20)13(14,15)16/h2-6,10H,7H2,1H3,(H,17,18)/t10-/m0/s1
InChI Key:
QYINCHZWONOSQX-JTQLQIEISA-N
SMILES:
O=C(C(F)(F)F)[C@H](Cc1ccccc1)NC(=O)C
Properties
Complexity:
387
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
287.077g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
287.238g/mol
Monoisotopic Mass:
287.077g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
63.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5
Literature
| Title | Journal |
|---|---|
| Evidence for a strong hydrogen bond in the catalytic dyad of transition-state analogue inhibitor complexes of chymotrypsin from proton-triton NMR isotope shifts. | Journal of the American Chemical Society 20020424 |
| Correlation of low-barrier hydrogen bonding and oxyanion binding in transition state analogue complexes of chymotrypsin. | Biochemistry 20010227 |
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