tert-butyl 2-[5-(butanoylamino)-2,4-difluorophenyl]sulfanylbutanoate

C18H25F2NO3S — CID 139689753

IUPACtert-butyl 2-[5-(butanoylamino)-2,4-difluorophenyl]sulfanylbutanoate
SMILESCCCC(=O)Nc1cc(SC(CC)C(=O)OC(C)(C)C)c(F)cc1F
InChIInChI=1S/C18H25F2NO3S/c1-6-8-16(22)21-13-10-15(12(20)9-11(13)19)25-14(7-2)17(23)24-18(3,4)5/h9-10,14H,6-8H2,1-5H3,(H,21,22)
InChIKeyUUMMQJQUORWFNU-UHFFFAOYSA-N
MW373.47 g/mol
LogP4.92
Rot. Bonds7

About tert-butyl 2-[5-(butanoylamino)-2,4-difluorophenyl]sulfanylbutanoate

tert-butyl 2-[5-(butanoylamino)-2,4-difluorophenyl]sulfanylbutanoate (PubChem CID 139689753) has the molecular formula C18H25F2NO3S and a molecular weight of 373.47 g/mol. Its IUPAC name is tert-butyl 2-[5-(butanoylamino)-2,4-difluorophenyl]sulfanylbutanoate.

Molecular Properties

Compound Nametert-butyl 2-[5-(butanoylamino)-2,4-difluorophenyl]sulfanylbutanoate
PubChem CID139689753
Molecular FormulaC18H25F2NO3S
Molecular Weight373.47 g/mol
Exact Mass373.15
IUPAC Nametert-butyl 2-[5-(butanoylamino)-2,4-difluorophenyl]sulfanylbutanoate
SMILESCCCC(=O)Nc1cc(SC(CC)C(=O)OC(C)(C)C)c(F)cc1F
InChIInChI=1S/C18H25F2NO3S/c1-6-8-16(22)21-13-10-15(12(20)9-11(13)19)25-14(7-2)17(23)24-18(3,4)5/h9-10,14H,6-8H2,1-5H3,(H,21,22)
InChIKeyUUMMQJQUORWFNU-UHFFFAOYSA-N
XLogP4.92
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylbutanoate
CID 139690069
tert-butyl 2-[2-chloro-4-fluoro-5-(2-methylpentanoylamino)phenyl]sulfanylbutanoate
CID 139701645
tert-butyl 2-(5-acetamido-2,4-difluorophenyl)sulfanyl-3-methylbutanoate
CID 139689706
ethyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylbutanoate
CID 139690222
2-methylpropyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylbutanoate
CID 139689876
propan-2-yl 2-(5-benzamido-2,4-difluorophenyl)sulfanylbutanoate
CID 139690098
ethyl 2-[2,4-difluoro-5-(propanoylamino)phenyl]sulfanylpropanoate
CID 139689608
propyl 2-[2-bromo-5-(butanoylamino)-4-fluorophenyl]sulfanylpentanoate
CID 139689959
2-methylpropyl 2-[2-chloro-4-fluoro-5-(4-methylpentanoylamino)phenyl]sulfanylbutanoate
CID 139701642
propan-2-yl 2-[2,4-difluoro-5-[(3-fluorobenzoyl)amino]phenyl]sulfanylbutanoate
CID 139689473
methyl 2-[5-(butanoylamino)-2-chloro-4-fluorophenyl]sulfanyl-3-methylbutanoate
CID 139689805
propan-2-yl 2-[2-chloro-4-fluoro-5-(3-methylpentanoylamino)phenyl]sulfanylbutanoate
CID 139701699

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-(butanoylamino)-2,4-difluorophenyl]sulfanylbutanoate?
The IUPAC name of tert-butyl 2-[5-(butanoylamino)-2,4-difluorophenyl]sulfanylbutanoate (CID 139689753) is tert-butyl 2-[5-(butanoylamino)-2,4-difluorophenyl]sulfanylbutanoate.
What is the SMILES notation for tert-butyl 2-[5-(butanoylamino)-2,4-difluorophenyl]sulfanylbutanoate?
The canonical SMILES for tert-butyl 2-[5-(butanoylamino)-2,4-difluorophenyl]sulfanylbutanoate is CCCC(=O)Nc1cc(SC(CC)C(=O)OC(C)(C)C)c(F)cc1F.
What is the InChIKey of tert-butyl 2-[5-(butanoylamino)-2,4-difluorophenyl]sulfanylbutanoate?
The InChIKey is UUMMQJQUORWFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F2NO3S/c1-6-8-16(22)21-13-10-15(12(20)9-11(13)19)25-14(7-2)17(23)24-18(3,4)5/h9-10,14H,6-8H2,1-5H3,(H,21,22).
What are the key properties of tert-butyl 2-[5-(butanoylamino)-2,4-difluorophenyl]sulfanylbutanoate?
tert-butyl 2-[5-(butanoylamino)-2,4-difluorophenyl]sulfanylbutanoate has a molecular weight of 373.47 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-(butanoylamino)-2,4-difluorophenyl]sulfanylbutanoate is sourced from PubChem (CID 139689753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).