methyl (2R)-2-acetamido-3-(4-fluorophenyl)sulfonylpropanoate

C12H14FNO5S — CID 131723933

IUPACmethyl (2R)-2-acetamido-3-(4-fluorophenyl)sulfonylpropanoate
SMILESCOC(=O)[C@H](CS(=O)(=O)c1ccc(F)cc1)NC(C)=O
InChIInChI=1S/C12H14FNO5S/c1-8(15)14-11(12(16)19-2)7-20(17,18)10-5-3-9(13)4-6-10/h3-6,11H,7H2,1-2H3,(H,14,15)/t11-/m0/s1
InChIKeyGTBXBVCWKSVZTK-NSHDSACASA-N
MW303.31 g/mol
LogP0.28
Rot. Bonds5

About methyl (2R)-2-acetamido-3-(4-fluorophenyl)sulfonylpropanoate

methyl (2R)-2-acetamido-3-(4-fluorophenyl)sulfonylpropanoate (PubChem CID 131723933) has the molecular formula C12H14FNO5S and a molecular weight of 303.31 g/mol. Its IUPAC name is methyl (2R)-2-acetamido-3-(4-fluorophenyl)sulfonylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-acetamido-3-(4-fluorophenyl)sulfonylpropanoate
PubChem CID131723933
Molecular FormulaC12H14FNO5S
Molecular Weight303.31 g/mol
Exact Mass303.06
IUPAC Namemethyl (2R)-2-acetamido-3-(4-fluorophenyl)sulfonylpropanoate
SMILESCOC(=O)[C@H](CS(=O)(=O)c1ccc(F)cc1)NC(C)=O
InChIInChI=1S/C12H14FNO5S/c1-8(15)14-11(12(16)19-2)7-20(17,18)10-5-3-9(13)4-6-10/h3-6,11H,7H2,1-2H3,(H,14,15)/t11-/m0/s1
InChIKeyGTBXBVCWKSVZTK-NSHDSACASA-N
XLogP0.28
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-acetamido-3-(4-fluorophenyl)sulfonylpropanoate?
The IUPAC name of methyl (2R)-2-acetamido-3-(4-fluorophenyl)sulfonylpropanoate (CID 131723933) is methyl (2R)-2-acetamido-3-(4-fluorophenyl)sulfonylpropanoate.
What is the SMILES notation for methyl (2R)-2-acetamido-3-(4-fluorophenyl)sulfonylpropanoate?
The canonical SMILES for methyl (2R)-2-acetamido-3-(4-fluorophenyl)sulfonylpropanoate is COC(=O)[C@H](CS(=O)(=O)c1ccc(F)cc1)NC(C)=O.
What is the InChIKey of methyl (2R)-2-acetamido-3-(4-fluorophenyl)sulfonylpropanoate?
The InChIKey is GTBXBVCWKSVZTK-NSHDSACASA-N. The full InChI is InChI=1S/C12H14FNO5S/c1-8(15)14-11(12(16)19-2)7-20(17,18)10-5-3-9(13)4-6-10/h3-6,11H,7H2,1-2H3,(H,14,15)/t11-/m0/s1.
What are the key properties of methyl (2R)-2-acetamido-3-(4-fluorophenyl)sulfonylpropanoate?
methyl (2R)-2-acetamido-3-(4-fluorophenyl)sulfonylpropanoate has a molecular weight of 303.31 g/mol, XLogP of 0.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-acetamido-3-(4-fluorophenyl)sulfonylpropanoate is sourced from PubChem (CID 131723933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).