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

C20H29ClFNO3S — CID 139701645

IUPACtert-butyl 2-[2-chloro-4-fluoro-5-(2-methylpentanoylamino)phenyl]sulfanylbutanoate
SMILESCCCC(C)C(=O)Nc1cc(SC(CC)C(=O)OC(C)(C)C)c(Cl)cc1F
InChIInChI=1S/C20H29ClFNO3S/c1-7-9-12(3)18(24)23-15-11-17(13(21)10-14(15)22)27-16(8-2)19(25)26-20(4,5)6/h10-12,16H,7-9H2,1-6H3,(H,23,24)
InChIKeyRSOMOEQWEGIUBI-UHFFFAOYSA-N
MW417.97 g/mol
LogP6.07
Rot. Bonds8

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

tert-butyl 2-[2-chloro-4-fluoro-5-(2-methylpentanoylamino)phenyl]sulfanylbutanoate (PubChem CID 139701645) has the molecular formula C20H29ClFNO3S and a molecular weight of 417.97 g/mol. Its IUPAC name is tert-butyl 2-[2-chloro-4-fluoro-5-(2-methylpentanoylamino)phenyl]sulfanylbutanoate.

Molecular Properties

Compound Nametert-butyl 2-[2-chloro-4-fluoro-5-(2-methylpentanoylamino)phenyl]sulfanylbutanoate
PubChem CID139701645
Molecular FormulaC20H29ClFNO3S
Molecular Weight417.97 g/mol
Exact Mass417.15
IUPAC Nametert-butyl 2-[2-chloro-4-fluoro-5-(2-methylpentanoylamino)phenyl]sulfanylbutanoate
SMILESCCCC(C)C(=O)Nc1cc(SC(CC)C(=O)OC(C)(C)C)c(Cl)cc1F
InChIInChI=1S/C20H29ClFNO3S/c1-7-9-12(3)18(24)23-15-11-17(13(21)10-14(15)22)27-16(8-2)19(25)26-20(4,5)6/h10-12,16H,7-9H2,1-6H3,(H,23,24)
InChIKeyRSOMOEQWEGIUBI-UHFFFAOYSA-N
XLogP6.07
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.97
LogP ≤ 56.07
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
butan-2-yl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylbutanoate
CID 139689631
propan-2-yl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate
CID 139689664
tert-butyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpropanoate
CID 139689642
methyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate
CID 139689584
butan-2-yl 2-[2-chloro-5-(2,2-dimethylpropanoylamino)-4-fluorophenyl]sulfanylpentanoate
CID 139701652
butan-2-yl 2-[2-chloro-5-(2,2-dimethylbutanoylamino)-4-fluorophenyl]sulfanylbutanoate
CID 139701606
propyl 2-[2-chloro-4-fluoro-5-(2-methylbutanoylamino)phenyl]sulfanylpropanoate
CID 139701622
propyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate
CID 139690310
tert-butyl 2-[5-(butanoylamino)-2,4-difluorophenyl]sulfanylbutanoate
CID 139689753
ethyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylbutanoate
CID 139690222
butyl 2-[2-chloro-5-(2,2-dimethylpropanoylamino)-4-fluorophenyl]sulfanylbutanoate
CID 139701306

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-chloro-4-fluoro-5-(2-methylpentanoylamino)phenyl]sulfanylbutanoate?
The IUPAC name of tert-butyl 2-[2-chloro-4-fluoro-5-(2-methylpentanoylamino)phenyl]sulfanylbutanoate (CID 139701645) is tert-butyl 2-[2-chloro-4-fluoro-5-(2-methylpentanoylamino)phenyl]sulfanylbutanoate.
What is the SMILES notation for tert-butyl 2-[2-chloro-4-fluoro-5-(2-methylpentanoylamino)phenyl]sulfanylbutanoate?
The canonical SMILES for tert-butyl 2-[2-chloro-4-fluoro-5-(2-methylpentanoylamino)phenyl]sulfanylbutanoate is CCCC(C)C(=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-(2-methylpentanoylamino)phenyl]sulfanylbutanoate?
The InChIKey is RSOMOEQWEGIUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClFNO3S/c1-7-9-12(3)18(24)23-15-11-17(13(21)10-14(15)22)27-16(8-2)19(25)26-20(4,5)6/h10-12,16H,7-9H2,1-6H3,(H,23,24).
What are the key properties of tert-butyl 2-[2-chloro-4-fluoro-5-(2-methylpentanoylamino)phenyl]sulfanylbutanoate?
tert-butyl 2-[2-chloro-4-fluoro-5-(2-methylpentanoylamino)phenyl]sulfanylbutanoate has a molecular weight of 417.97 g/mol, XLogP of 6.07, 8 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-(2-methylpentanoylamino)phenyl]sulfanylbutanoate is sourced from PubChem (CID 139701645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).