[(2S)-1-ethoxy-1-oxo-3-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylpropan-2-yl]azanium;2,2,2-trifluoroacetate

C17H23F3N2O5S — CID 20850754

IUPAC[(2S)-1-ethoxy-1-oxo-3-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylpropan-2-yl]azanium;2,2,2-trifluoroacetate
SMILESCCOC(=O)[C@H]([NH3+])CSCC(=O)NCCc1ccccc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C15H22N2O3S.C2HF3O2/c1-2-20-15(19)13(16)10-21-11-14(18)17-9-8-12-6-4-3-5-7-12;3-2(4,5)1(6)7/h3-7,13H,2,8-11,16H2,1H3,(H,17,18);(H,6,7)/t13-;/m1./s1
InChIKeyVWYLFBYXRHHLAZ-BTQNPOSSSA-N
MW424.44 g/mol
LogP-0.45
Rot. Bonds9

About [(2S)-1-ethoxy-1-oxo-3-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylpropan-2-yl]azanium;2,2,2-trifluoroacetate

[(2S)-1-ethoxy-1-oxo-3-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylpropan-2-yl]azanium;2,2,2-trifluoroacetate (PubChem CID 20850754) has the molecular formula C17H23F3N2O5S and a molecular weight of 424.44 g/mol. Its IUPAC name is [(2S)-1-ethoxy-1-oxo-3-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylpropan-2-yl]azanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2S)-1-ethoxy-1-oxo-3-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylpropan-2-yl]azanium;2,2,2-trifluoroacetate
PubChem CID20850754
Molecular FormulaC17H23F3N2O5S
Molecular Weight424.44 g/mol
Exact Mass424.13
IUPAC Name[(2S)-1-ethoxy-1-oxo-3-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylpropan-2-yl]azanium;2,2,2-trifluoroacetate
SMILESCCOC(=O)[C@H]([NH3+])CSCC(=O)NCCc1ccccc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C15H22N2O3S.C2HF3O2/c1-2-20-15(19)13(16)10-21-11-14(18)17-9-8-12-6-4-3-5-7-12;3-2(4,5)1(6)7/h3-7,13H,2,8-11,16H2,1H3,(H,17,18);(H,6,7)/t13-;/m1./s1
InChIKeyVWYLFBYXRHHLAZ-BTQNPOSSSA-N
XLogP-0.45
TPSA123.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-(2-phenylethylamino)ethyl]azanium;2,2,2-trifluoroacetate
CID 11087600
sodium 2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylacetate
CID 155944067
[(2S)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]azanium;2,2,2-trifluoroacetate
CID 11056726
N-(2-phenylethyl)-2-(2-phenylethylsulfanyl)acetamide
CID 118398418
2-(2-anilino-2-oxoethyl)sulfanyl-N-(2-phenylethyl)acetamide
CID 7574875
ethyl 2-[2-oxo-2-[2-(2-phenylethylcarbamoyl)anilino]ethyl]sulfanylacetate
CID 8594862
2-[(4-methylphenyl)methylsulfanyl]-N-(2-phenylethyl)acetamide
CID 5152285
2-[(2-methylphenyl)methylsulfanyl]-N-(2-phenylethyl)acetamide
CID 846734
N-(2-phenylethyl)-2-(propylamino)acetamide
CID 54818782
ethyl N-[4-oxo-4-(2-phenylethylamino)butyl]carbamate
CID 72946782
ethyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2-phenylethylamino)pentanoate
CID 175380231
(3S)-3-amino-2-hydroxy-4-phenyl-N-(2-phenylethyl)butanamide;2,2,2-trifluoroacetic acid
CID 11849655

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-ethoxy-1-oxo-3-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylpropan-2-yl]azanium;2,2,2-trifluoroacetate?
The IUPAC name of [(2S)-1-ethoxy-1-oxo-3-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylpropan-2-yl]azanium;2,2,2-trifluoroacetate (CID 20850754) is [(2S)-1-ethoxy-1-oxo-3-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylpropan-2-yl]azanium;2,2,2-trifluoroacetate.
What is the SMILES notation for [(2S)-1-ethoxy-1-oxo-3-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylpropan-2-yl]azanium;2,2,2-trifluoroacetate?
The canonical SMILES for [(2S)-1-ethoxy-1-oxo-3-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylpropan-2-yl]azanium;2,2,2-trifluoroacetate is CCOC(=O)[C@H]([NH3+])CSCC(=O)NCCc1ccccc1.O=C([O-])C(F)(F)F.
What is the InChIKey of [(2S)-1-ethoxy-1-oxo-3-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylpropan-2-yl]azanium;2,2,2-trifluoroacetate?
The InChIKey is VWYLFBYXRHHLAZ-BTQNPOSSSA-N. The full InChI is InChI=1S/C15H22N2O3S.C2HF3O2/c1-2-20-15(19)13(16)10-21-11-14(18)17-9-8-12-6-4-3-5-7-12;3-2(4,5)1(6)7/h3-7,13H,2,8-11,16H2,1H3,(H,17,18);(H,6,7)/t13-;/m1./s1.
What are the key properties of [(2S)-1-ethoxy-1-oxo-3-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylpropan-2-yl]azanium;2,2,2-trifluoroacetate?
[(2S)-1-ethoxy-1-oxo-3-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylpropan-2-yl]azanium;2,2,2-trifluoroacetate has a molecular weight of 424.44 g/mol, XLogP of -0.45, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-ethoxy-1-oxo-3-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylpropan-2-yl]azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 20850754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).