tert-butyl 2-[2-bromo-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate

C19H27BrFNO3S — CID 139689749

IUPACtert-butyl 2-[2-bromo-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate
SMILESCC(C)C(=O)Nc1cc(SC(C(=O)OC(C)(C)C)C(C)C)c(Br)cc1F
InChIInChI=1S/C19H27BrFNO3S/c1-10(2)16(18(24)25-19(5,6)7)26-15-9-14(13(21)8-12(15)20)22-17(23)11(3)4/h8-11,16H,1-7H3,(H,22,23)
InChIKeyVIGBPSRKGZBFHU-UHFFFAOYSA-N
MW448.40 g/mol
LogP5.64
Rot. Bonds6

About tert-butyl 2-[2-bromo-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate

tert-butyl 2-[2-bromo-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate (PubChem CID 139689749) has the molecular formula C19H27BrFNO3S and a molecular weight of 448.40 g/mol. Its IUPAC name is tert-butyl 2-[2-bromo-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate.

Molecular Properties

Compound Nametert-butyl 2-[2-bromo-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate
PubChem CID139689749
Molecular FormulaC19H27BrFNO3S
Molecular Weight448.40 g/mol
Exact Mass447.09
IUPAC Nametert-butyl 2-[2-bromo-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate
SMILESCC(C)C(=O)Nc1cc(SC(C(=O)OC(C)(C)C)C(C)C)c(Br)cc1F
InChIInChI=1S/C19H27BrFNO3S/c1-10(2)16(18(24)25-19(5,6)7)26-15-9-14(13(21)8-12(15)20)22-17(23)11(3)4/h8-11,16H,1-7H3,(H,22,23)
InChIKeyVIGBPSRKGZBFHU-UHFFFAOYSA-N
XLogP5.64
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.40
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-[2-bromo-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate with MolForge

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Related Compounds

propan-2-yl 2-[2-bromo-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate
CID 139689814
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
tert-butyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpropanoate
CID 139689642
propyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanyl-3-methylbutanoate
CID 139690331
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-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate
CID 139689511
butan-2-yl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate
CID 139690257
methyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpropanoate
CID 139690150
methyl 2-(2-bromo-5-carbonochloridoyl-4-fluorophenyl)sulfanyl-3-methylbutanoate
CID 139689309
propyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanylpropanoate
CID 139690057

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-bromo-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate?
The IUPAC name of tert-butyl 2-[2-bromo-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate (CID 139689749) is tert-butyl 2-[2-bromo-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate.
What is the SMILES notation for tert-butyl 2-[2-bromo-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate?
The canonical SMILES for tert-butyl 2-[2-bromo-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate is CC(C)C(=O)Nc1cc(SC(C(=O)OC(C)(C)C)C(C)C)c(Br)cc1F.
What is the InChIKey of tert-butyl 2-[2-bromo-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate?
The InChIKey is VIGBPSRKGZBFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BrFNO3S/c1-10(2)16(18(24)25-19(5,6)7)26-15-9-14(13(21)8-12(15)20)22-17(23)11(3)4/h8-11,16H,1-7H3,(H,22,23).
What are the key properties of tert-butyl 2-[2-bromo-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate?
tert-butyl 2-[2-bromo-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate has a molecular weight of 448.40 g/mol, XLogP of 5.64, 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-bromo-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate is sourced from PubChem (CID 139689749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).