tert-butyl 2-(5-acetamido-2,4-difluorophenyl)sulfanyl-3-methylbutanoate

C17H23F2NO3S — CID 139689706

IUPACtert-butyl 2-(5-acetamido-2,4-difluorophenyl)sulfanyl-3-methylbutanoate
SMILESCC(=O)Nc1cc(SC(C(=O)OC(C)(C)C)C(C)C)c(F)cc1F
InChIInChI=1S/C17H23F2NO3S/c1-9(2)15(16(22)23-17(4,5)6)24-14-8-13(20-10(3)21)11(18)7-12(14)19/h7-9,15H,1-6H3,(H,20,21)
InChIKeyVSBKFJAULMTIST-UHFFFAOYSA-N
MW359.44 g/mol
LogP4.38
Rot. Bonds5

About tert-butyl 2-(5-acetamido-2,4-difluorophenyl)sulfanyl-3-methylbutanoate

tert-butyl 2-(5-acetamido-2,4-difluorophenyl)sulfanyl-3-methylbutanoate (PubChem CID 139689706) has the molecular formula C17H23F2NO3S and a molecular weight of 359.44 g/mol. Its IUPAC name is tert-butyl 2-(5-acetamido-2,4-difluorophenyl)sulfanyl-3-methylbutanoate.

Molecular Properties

Compound Nametert-butyl 2-(5-acetamido-2,4-difluorophenyl)sulfanyl-3-methylbutanoate
PubChem CID139689706
Molecular FormulaC17H23F2NO3S
Molecular Weight359.44 g/mol
Exact Mass359.14
IUPAC Nametert-butyl 2-(5-acetamido-2,4-difluorophenyl)sulfanyl-3-methylbutanoate
SMILESCC(=O)Nc1cc(SC(C(=O)OC(C)(C)C)C(C)C)c(F)cc1F
InChIInChI=1S/C17H23F2NO3S/c1-9(2)15(16(22)23-17(4,5)6)24-14-8-13(20-10(3)21)11(18)7-12(14)19/h7-9,15H,1-6H3,(H,20,21)
InChIKeyVSBKFJAULMTIST-UHFFFAOYSA-N
XLogP4.38
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.44
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-[2-bromo-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate
CID 139689749
tert-butyl 2-[5-(butanoylamino)-2,4-difluorophenyl]sulfanylbutanoate
CID 139689753
propyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate
CID 139689499
propyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanyl-3-methylbutanoate
CID 139690331
propan-2-yl 2-(5-benzamido-2,4-difluorophenyl)sulfanyl-3-methylbutanoate
CID 139689969
butyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate
CID 139689511
tert-butyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpropanoate
CID 139689642
methyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpropanoate
CID 139690150
butan-2-yl 2-[2,4-difluoro-5-[(3-fluorobenzoyl)amino]phenyl]sulfanyl-3-methylbutanoate
CID 139690267
N-(4-acetamido-2,5-difluorophenyl)acetamide
CID 176892585
propan-2-yl 2-[2-bromo-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate
CID 139689814
ethyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate
CID 139689577

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(5-acetamido-2,4-difluorophenyl)sulfanyl-3-methylbutanoate?
The IUPAC name of tert-butyl 2-(5-acetamido-2,4-difluorophenyl)sulfanyl-3-methylbutanoate (CID 139689706) is tert-butyl 2-(5-acetamido-2,4-difluorophenyl)sulfanyl-3-methylbutanoate.
What is the SMILES notation for tert-butyl 2-(5-acetamido-2,4-difluorophenyl)sulfanyl-3-methylbutanoate?
The canonical SMILES for tert-butyl 2-(5-acetamido-2,4-difluorophenyl)sulfanyl-3-methylbutanoate is CC(=O)Nc1cc(SC(C(=O)OC(C)(C)C)C(C)C)c(F)cc1F.
What is the InChIKey of tert-butyl 2-(5-acetamido-2,4-difluorophenyl)sulfanyl-3-methylbutanoate?
The InChIKey is VSBKFJAULMTIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2NO3S/c1-9(2)15(16(22)23-17(4,5)6)24-14-8-13(20-10(3)21)11(18)7-12(14)19/h7-9,15H,1-6H3,(H,20,21).
What are the key properties of tert-butyl 2-(5-acetamido-2,4-difluorophenyl)sulfanyl-3-methylbutanoate?
tert-butyl 2-(5-acetamido-2,4-difluorophenyl)sulfanyl-3-methylbutanoate has a molecular weight of 359.44 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(5-acetamido-2,4-difluorophenyl)sulfanyl-3-methylbutanoate is sourced from PubChem (CID 139689706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).