ethyl (2S)-2-(fluoromethylsulfonylamino)-3-phenylpropanoate

C12H16FNO4S — CID 140991039

IUPACethyl (2S)-2-(fluoromethylsulfonylamino)-3-phenylpropanoate
SMILESCCOC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)CF
InChIInChI=1S/C12H16FNO4S/c1-2-18-12(15)11(14-19(16,17)9-13)8-10-6-4-3-5-7-10/h3-7,11,14H,2,8-9H2,1H3/t11-/m0/s1
InChIKeyLTMNKWVGBAUUHT-NSHDSACASA-N
MW289.33 g/mol
LogP1.01
Rot. Bonds7

About ethyl (2S)-2-(fluoromethylsulfonylamino)-3-phenylpropanoate

ethyl (2S)-2-(fluoromethylsulfonylamino)-3-phenylpropanoate (PubChem CID 140991039) has the molecular formula C12H16FNO4S and a molecular weight of 289.33 g/mol. Its IUPAC name is ethyl (2S)-2-(fluoromethylsulfonylamino)-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-(fluoromethylsulfonylamino)-3-phenylpropanoate
PubChem CID140991039
Molecular FormulaC12H16FNO4S
Molecular Weight289.33 g/mol
Exact Mass289.08
IUPAC Nameethyl (2S)-2-(fluoromethylsulfonylamino)-3-phenylpropanoate
SMILESCCOC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)CF
InChIInChI=1S/C12H16FNO4S/c1-2-18-12(15)11(14-19(16,17)9-13)8-10-6-4-3-5-7-10/h3-7,11,14H,2,8-9H2,1H3/t11-/m0/s1
InChIKeyLTMNKWVGBAUUHT-NSHDSACASA-N
XLogP1.01
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(fluoromethylsulfonylamino)-3-phenylpropanoate?
The IUPAC name of ethyl (2S)-2-(fluoromethylsulfonylamino)-3-phenylpropanoate (CID 140991039) is ethyl (2S)-2-(fluoromethylsulfonylamino)-3-phenylpropanoate.
What is the SMILES notation for ethyl (2S)-2-(fluoromethylsulfonylamino)-3-phenylpropanoate?
The canonical SMILES for ethyl (2S)-2-(fluoromethylsulfonylamino)-3-phenylpropanoate is CCOC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)CF.
What is the InChIKey of ethyl (2S)-2-(fluoromethylsulfonylamino)-3-phenylpropanoate?
The InChIKey is LTMNKWVGBAUUHT-NSHDSACASA-N. The full InChI is InChI=1S/C12H16FNO4S/c1-2-18-12(15)11(14-19(16,17)9-13)8-10-6-4-3-5-7-10/h3-7,11,14H,2,8-9H2,1H3/t11-/m0/s1.
What are the key properties of ethyl (2S)-2-(fluoromethylsulfonylamino)-3-phenylpropanoate?
ethyl (2S)-2-(fluoromethylsulfonylamino)-3-phenylpropanoate has a molecular weight of 289.33 g/mol, XLogP of 1.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(fluoromethylsulfonylamino)-3-phenylpropanoate is sourced from PubChem (CID 140991039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).