methyl 3-(2-methoxy-2-oxoethyl)sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate

C9H12F3NO5S — CID 594169

IUPACmethyl 3-(2-methoxy-2-oxoethyl)sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCOC(=O)CSCC(NC(=O)C(F)(F)F)C(=O)OC
InChIInChI=1S/C9H12F3NO5S/c1-17-6(14)4-19-3-5(7(15)18-2)13-8(16)9(10,11)12/h5H,3-4H2,1-2H3,(H,13,16)
InChIKeyGNNPRUQEGRXNHR-UHFFFAOYSA-N
MW303.26 g/mol
LogP0.11
Rot. Bonds6

About methyl 3-(2-methoxy-2-oxoethyl)sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate

methyl 3-(2-methoxy-2-oxoethyl)sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate (PubChem CID 594169) has the molecular formula C9H12F3NO5S and a molecular weight of 303.26 g/mol. Its IUPAC name is methyl 3-(2-methoxy-2-oxoethyl)sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-(2-methoxy-2-oxoethyl)sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
PubChem CID594169
Molecular FormulaC9H12F3NO5S
Molecular Weight303.26 g/mol
Exact Mass303.04
IUPAC Namemethyl 3-(2-methoxy-2-oxoethyl)sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCOC(=O)CSCC(NC(=O)C(F)(F)F)C(=O)OC
InChIInChI=1S/C9H12F3NO5S/c1-17-6(14)4-19-3-5(7(15)18-2)13-8(16)9(10,11)12/h5H,3-4H2,1-2H3,(H,13,16)
InChIKeyGNNPRUQEGRXNHR-UHFFFAOYSA-N
XLogP0.11
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.26
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-methoxy-2-oxoethyl)sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The IUPAC name of methyl 3-(2-methoxy-2-oxoethyl)sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate (CID 594169) is methyl 3-(2-methoxy-2-oxoethyl)sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate.
What is the SMILES notation for methyl 3-(2-methoxy-2-oxoethyl)sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The canonical SMILES for methyl 3-(2-methoxy-2-oxoethyl)sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate is COC(=O)CSCC(NC(=O)C(F)(F)F)C(=O)OC.
What is the InChIKey of methyl 3-(2-methoxy-2-oxoethyl)sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The InChIKey is GNNPRUQEGRXNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO5S/c1-17-6(14)4-19-3-5(7(15)18-2)13-8(16)9(10,11)12/h5H,3-4H2,1-2H3,(H,13,16).
What are the key properties of methyl 3-(2-methoxy-2-oxoethyl)sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
methyl 3-(2-methoxy-2-oxoethyl)sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate has a molecular weight of 303.26 g/mol, XLogP of 0.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-methoxy-2-oxoethyl)sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate is sourced from PubChem (CID 594169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).