[2-(3-fluorophenyl)-2-oxoethyl] (2S)-2-(butylsulfonylamino)propanoate

C15H20FNO5S — CID 8667016

IUPAC[2-(3-fluorophenyl)-2-oxoethyl] (2S)-2-(butylsulfonylamino)propanoate
SMILESCCCCS(=O)(=O)N[C@@H](C)C(=O)OCC(=O)c1cccc(F)c1
InChIInChI=1S/C15H20FNO5S/c1-3-4-8-23(20,21)17-11(2)15(19)22-10-14(18)12-6-5-7-13(16)9-12/h5-7,9,11,17H,3-4,8,10H2,1-2H3/t11-/m0/s1
InChIKeyQLUAVQUBWHBJTJ-NSHDSACASA-N
MW345.39 g/mol
LogP1.66
Rot. Bonds9

About [2-(3-fluorophenyl)-2-oxoethyl] (2S)-2-(butylsulfonylamino)propanoate

[2-(3-fluorophenyl)-2-oxoethyl] (2S)-2-(butylsulfonylamino)propanoate (PubChem CID 8667016) has the molecular formula C15H20FNO5S and a molecular weight of 345.39 g/mol. Its IUPAC name is [2-(3-fluorophenyl)-2-oxoethyl] (2S)-2-(butylsulfonylamino)propanoate.

Molecular Properties

Compound Name[2-(3-fluorophenyl)-2-oxoethyl] (2S)-2-(butylsulfonylamino)propanoate
PubChem CID8667016
Molecular FormulaC15H20FNO5S
Molecular Weight345.39 g/mol
Exact Mass345.10
IUPAC Name[2-(3-fluorophenyl)-2-oxoethyl] (2S)-2-(butylsulfonylamino)propanoate
SMILESCCCCS(=O)(=O)N[C@@H](C)C(=O)OCC(=O)c1cccc(F)c1
InChIInChI=1S/C15H20FNO5S/c1-3-4-8-23(20,21)17-11(2)15(19)22-10-14(18)12-6-5-7-13(16)9-12/h5-7,9,11,17H,3-4,8,10H2,1-2H3/t11-/m0/s1
InChIKeyQLUAVQUBWHBJTJ-NSHDSACASA-N
XLogP1.66
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(3-fluorophenyl)-2-oxoethyl] (2S)-2-(butylsulfonylamino)propanoate?
The IUPAC name of [2-(3-fluorophenyl)-2-oxoethyl] (2S)-2-(butylsulfonylamino)propanoate (CID 8667016) is [2-(3-fluorophenyl)-2-oxoethyl] (2S)-2-(butylsulfonylamino)propanoate.
What is the SMILES notation for [2-(3-fluorophenyl)-2-oxoethyl] (2S)-2-(butylsulfonylamino)propanoate?
The canonical SMILES for [2-(3-fluorophenyl)-2-oxoethyl] (2S)-2-(butylsulfonylamino)propanoate is CCCCS(=O)(=O)N[C@@H](C)C(=O)OCC(=O)c1cccc(F)c1.
What is the InChIKey of [2-(3-fluorophenyl)-2-oxoethyl] (2S)-2-(butylsulfonylamino)propanoate?
The InChIKey is QLUAVQUBWHBJTJ-NSHDSACASA-N. The full InChI is InChI=1S/C15H20FNO5S/c1-3-4-8-23(20,21)17-11(2)15(19)22-10-14(18)12-6-5-7-13(16)9-12/h5-7,9,11,17H,3-4,8,10H2,1-2H3/t11-/m0/s1.
What are the key properties of [2-(3-fluorophenyl)-2-oxoethyl] (2S)-2-(butylsulfonylamino)propanoate?
[2-(3-fluorophenyl)-2-oxoethyl] (2S)-2-(butylsulfonylamino)propanoate has a molecular weight of 345.39 g/mol, XLogP of 1.66, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluorophenyl)-2-oxoethyl] (2S)-2-(butylsulfonylamino)propanoate is sourced from PubChem (CID 8667016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).