butyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate

C19H27F2NO3S — CID 139689511

IUPACbutyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate
SMILESCCCCOC(=O)C(Sc1cc(NC(=O)C(C)C)c(F)cc1F)C(C)C
InChIInChI=1S/C19H27F2NO3S/c1-6-7-8-25-19(24)17(11(2)3)26-16-10-15(13(20)9-14(16)21)22-18(23)12(4)5/h9-12,17H,6-8H2,1-5H3,(H,22,23)
InChIKeyQVPVHXVGOZCLGM-UHFFFAOYSA-N
MW387.49 g/mol
LogP5.02
Rot. Bonds9

About butyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate

butyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate (PubChem CID 139689511) has the molecular formula C19H27F2NO3S and a molecular weight of 387.49 g/mol. Its IUPAC name is butyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate.

Molecular Properties

Compound Namebutyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate
PubChem CID139689511
Molecular FormulaC19H27F2NO3S
Molecular Weight387.49 g/mol
Exact Mass387.17
IUPAC Namebutyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate
SMILESCCCCOC(=O)C(Sc1cc(NC(=O)C(C)C)c(F)cc1F)C(C)C
InChIInChI=1S/C19H27F2NO3S/c1-6-7-8-25-19(24)17(11(2)3)26-16-10-15(13(20)9-14(16)21)22-18(23)12(4)5/h9-12,17H,6-8H2,1-5H3,(H,22,23)
InChIKeyQVPVHXVGOZCLGM-UHFFFAOYSA-N
XLogP5.02
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.49
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

propyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate
CID 139689499
ethyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate
CID 139689577
butyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanyl-3-methylbutanoate
CID 139690087
methyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpropanoate
CID 139690150
propyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanyl-3-methylbutanoate
CID 139690331
butan-2-yl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate
CID 139690257
2-methylpropyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylbutanoate
CID 139689876
propan-2-yl 2-[2-bromo-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate
CID 139689814
tert-butyl 2-[2-bromo-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate
CID 139689749
tert-butyl 2-(5-acetamido-2,4-difluorophenyl)sulfanyl-3-methylbutanoate
CID 139689706
ethyl 2-[2-bromo-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpropanoate
CID 139689567
propyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate
CID 139690310

Frequently Asked Questions

What is the IUPAC name of butyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate?
The IUPAC name of butyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate (CID 139689511) is butyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate.
What is the SMILES notation for butyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate?
The canonical SMILES for butyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate is CCCCOC(=O)C(Sc1cc(NC(=O)C(C)C)c(F)cc1F)C(C)C.
What is the InChIKey of butyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate?
The InChIKey is QVPVHXVGOZCLGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F2NO3S/c1-6-7-8-25-19(24)17(11(2)3)26-16-10-15(13(20)9-14(16)21)22-18(23)12(4)5/h9-12,17H,6-8H2,1-5H3,(H,22,23).
What are the key properties of butyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate?
butyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate has a molecular weight of 387.49 g/mol, XLogP of 5.02, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate is sourced from PubChem (CID 139689511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).