tert-butyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylbutanoate

C17H23ClFNO3S — CID 139690069

IUPACtert-butyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylbutanoate
SMILESCCC(=O)Nc1cc(SC(CC)C(=O)OC(C)(C)C)c(Cl)cc1F
InChIInChI=1S/C17H23ClFNO3S/c1-6-13(16(22)23-17(3,4)5)24-14-9-12(20-15(21)7-2)11(19)8-10(14)18/h8-9,13H,6-7H2,1-5H3,(H,20,21)
InChIKeyLMLWWCYZBMGUIV-UHFFFAOYSA-N
MW375.89 g/mol
LogP5.04
Rot. Bonds6

About tert-butyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylbutanoate

tert-butyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylbutanoate (PubChem CID 139690069) has the molecular formula C17H23ClFNO3S and a molecular weight of 375.89 g/mol. Its IUPAC name is tert-butyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylbutanoate.

Molecular Properties

Compound Nametert-butyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylbutanoate
PubChem CID139690069
Molecular FormulaC17H23ClFNO3S
Molecular Weight375.89 g/mol
Exact Mass375.11
IUPAC Nametert-butyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylbutanoate
SMILESCCC(=O)Nc1cc(SC(CC)C(=O)OC(C)(C)C)c(Cl)cc1F
InChIInChI=1S/C17H23ClFNO3S/c1-6-13(16(22)23-17(3,4)5)24-14-9-12(20-15(21)7-2)11(19)8-10(14)18/h8-9,13H,6-7H2,1-5H3,(H,20,21)
InChIKeyLMLWWCYZBMGUIV-UHFFFAOYSA-N
XLogP5.04
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.89
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylbutanoate?
The IUPAC name of tert-butyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylbutanoate (CID 139690069) is tert-butyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylbutanoate.
What is the SMILES notation for tert-butyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylbutanoate?
The canonical SMILES for tert-butyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylbutanoate is CCC(=O)Nc1cc(SC(CC)C(=O)OC(C)(C)C)c(Cl)cc1F.
What is the InChIKey of tert-butyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylbutanoate?
The InChIKey is LMLWWCYZBMGUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClFNO3S/c1-6-13(16(22)23-17(3,4)5)24-14-9-12(20-15(21)7-2)11(19)8-10(14)18/h8-9,13H,6-7H2,1-5H3,(H,20,21).
What are the key properties of tert-butyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylbutanoate?
tert-butyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylbutanoate has a molecular weight of 375.89 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylbutanoate is sourced from PubChem (CID 139690069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).