3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfinylpropanoic acid

C7H10F3NO4S — CID 61492576

IUPAC3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfinylpropanoic acid
SMILESO=C(O)CCS(=O)CC(=O)NCC(F)(F)F
InChIInChI=1S/C7H10F3NO4S/c8-7(9,10)4-11-5(12)3-16(15)2-1-6(13)14/h1-4H2,(H,11,12)(H,13,14)
InChIKeyZWXWSKKDHUMNLW-UHFFFAOYSA-N
MW261.22 g/mol
LogP-0.11
Rot. Bonds6

About 3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfinylpropanoic acid

3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfinylpropanoic acid (PubChem CID 61492576) has the molecular formula C7H10F3NO4S and a molecular weight of 261.22 g/mol. Its IUPAC name is 3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfinylpropanoic acid.

Molecular Properties

Compound Name3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfinylpropanoic acid
PubChem CID61492576
Molecular FormulaC7H10F3NO4S
Molecular Weight261.22 g/mol
Exact Mass261.03
IUPAC Name3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfinylpropanoic acid
SMILESO=C(O)CCS(=O)CC(=O)NCC(F)(F)F
InChIInChI=1S/C7H10F3NO4S/c8-7(9,10)4-11-5(12)3-16(15)2-1-6(13)14/h1-4H2,(H,11,12)(H,13,14)
InChIKeyZWXWSKKDHUMNLW-UHFFFAOYSA-N
XLogP-0.11
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.22
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-aminopropylsulfinyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 81189999
3-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoic acid
CID 43466550
3-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfinylpropanoic acid
CID 61489147
3-[2-(cyclohexylamino)-2-oxoethyl]sulfinylpropanoic acid
CID 55025301
2-(chloroamino)-N-(2,2,2-trifluoroethyl)acetamide
CID 118369505
3-[2-(2-fluoroanilino)-2-oxoethyl]sulfinylpropanoic acid
CID 60982589
2-(4-aminobutan-2-ylsulfinyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 81195692
3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecylsulfinyl)propanoic acid
CID 163324198
3-[2-(4-bromoanilino)-2-oxoethyl]sulfinylpropanoic acid
CID 54883639
3-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]-propan-2-ylamino]propanoic acid
CID 120520047
N'-(2,2,2-trifluoroethyl)propanediamide
CID 87594985
4-methyl-6-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]hexanoic acid
CID 65287156

Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfinylpropanoic acid?
The IUPAC name of 3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfinylpropanoic acid (CID 61492576) is 3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfinylpropanoic acid.
What is the SMILES notation for 3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfinylpropanoic acid?
The canonical SMILES for 3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfinylpropanoic acid is O=C(O)CCS(=O)CC(=O)NCC(F)(F)F.
What is the InChIKey of 3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfinylpropanoic acid?
The InChIKey is ZWXWSKKDHUMNLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3NO4S/c8-7(9,10)4-11-5(12)3-16(15)2-1-6(13)14/h1-4H2,(H,11,12)(H,13,14).
What are the key properties of 3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfinylpropanoic acid?
3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfinylpropanoic acid has a molecular weight of 261.22 g/mol, XLogP of -0.11, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfinylpropanoic acid is sourced from PubChem (CID 61492576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).