2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpropanoic acid

C7H10F3NO3S — CID 43237366

IUPAC2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpropanoic acid
SMILESCC(SCC(=O)NCC(F)(F)F)C(=O)O
InChIInChI=1S/C7H10F3NO3S/c1-4(6(13)14)15-2-5(12)11-3-7(8,9)10/h4H,2-3H2,1H3,(H,11,12)(H,13,14)
InChIKeyNVVBXMGCPBIMIY-UHFFFAOYSA-N
MW245.22 g/mol
LogP0.87
Rot. Bonds5

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

2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpropanoic acid (PubChem CID 43237366) has the molecular formula C7H10F3NO3S and a molecular weight of 245.22 g/mol. Its IUPAC name is 2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpropanoic acid
PubChem CID43237366
Molecular FormulaC7H10F3NO3S
Molecular Weight245.22 g/mol
Exact Mass245.03
IUPAC Name2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpropanoic acid
SMILESCC(SCC(=O)NCC(F)(F)F)C(=O)O
InChIInChI=1S/C7H10F3NO3S/c1-4(6(13)14)15-2-5(12)11-3-7(8,9)10/h4H,2-3H2,1H3,(H,11,12)(H,13,14)
InChIKeyNVVBXMGCPBIMIY-UHFFFAOYSA-N
XLogP0.87
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.22
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

S-(2-acetamidoethyl) 2-aminoethanethioate;2,2,2-trifluoroacetic acid
CID 46905363
N-acetyl-S-(1,1,2,2-tetrafluoroethyl)-1-cysteine
CID 164093
3-[[2-(Acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]propanoic acid
CID 15284141
3-(Methylsulfanyl)-2-(trifluoroacetamido)propanoic acid
CID 21322465
2-Acetamido-3-(1,1,2,2-tetrafluoroethylsulfanyl)propanoic acid
CID 78178400
3-{[2-(2,2,2-Trifluoroacetamido)ethyl]sulfanyl}propanoic acid
CID 88799740
S-methylimino-5-oxo-thiomorpholine trifluoroacetic acid salt
CID 117818051
3-(2-Acetamidoethylsulfanyl)-2-fluoro-3-oxopropanoic acid
CID 121342386
3-((2-(2,2,2-Trifluoroacetamido)ethyl)disulfanyl)propanoic acid
CID 145714643
3-[(2R)-2-acetamidopropyl]sulfanylpropanoic acid
CID 54057648
(2R)-2-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid
CID 129364476
Methyl 3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpropanoate
CID 9503888

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpropanoic acid?
The IUPAC name of 2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpropanoic acid (CID 43237366) is 2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpropanoic acid?
The canonical SMILES for 2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpropanoic acid is CC(SCC(=O)NCC(F)(F)F)C(=O)O.
What is the InChIKey of 2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpropanoic acid?
The InChIKey is NVVBXMGCPBIMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3NO3S/c1-4(6(13)14)15-2-5(12)11-3-7(8,9)10/h4H,2-3H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpropanoic acid?
2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpropanoic acid has a molecular weight of 245.22 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpropanoic acid is sourced from PubChem (CID 43237366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).