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

C20H29ClFNO3S — CID 139701642

IUPAC2-methylpropyl 2-[2-chloro-4-fluoro-5-(4-methylpentanoylamino)phenyl]sulfanylbutanoate
SMILESCCC(Sc1cc(NC(=O)CCC(C)C)c(F)cc1Cl)C(=O)OCC(C)C
InChIInChI=1S/C20H29ClFNO3S/c1-6-17(20(25)26-11-13(4)5)27-18-10-16(15(22)9-14(18)21)23-19(24)8-7-12(2)3/h9-10,12-13,17H,6-8,11H2,1-5H3,(H,23,24)
InChIKeyXCRSNPSIQDYYGJ-UHFFFAOYSA-N
MW417.97 g/mol
LogP5.92
Rot. Bonds10

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

2-methylpropyl 2-[2-chloro-4-fluoro-5-(4-methylpentanoylamino)phenyl]sulfanylbutanoate (PubChem CID 139701642) has the molecular formula C20H29ClFNO3S and a molecular weight of 417.97 g/mol. Its IUPAC name is 2-methylpropyl 2-[2-chloro-4-fluoro-5-(4-methylpentanoylamino)phenyl]sulfanylbutanoate.

Molecular Properties

Compound Name2-methylpropyl 2-[2-chloro-4-fluoro-5-(4-methylpentanoylamino)phenyl]sulfanylbutanoate
PubChem CID139701642
Molecular FormulaC20H29ClFNO3S
Molecular Weight417.97 g/mol
Exact Mass417.15
IUPAC Name2-methylpropyl 2-[2-chloro-4-fluoro-5-(4-methylpentanoylamino)phenyl]sulfanylbutanoate
SMILESCCC(Sc1cc(NC(=O)CCC(C)C)c(F)cc1Cl)C(=O)OCC(C)C
InChIInChI=1S/C20H29ClFNO3S/c1-6-17(20(25)26-11-13(4)5)27-18-10-16(15(22)9-14(18)21)23-19(24)8-7-12(2)3/h9-10,12-13,17H,6-8,11H2,1-5H3,(H,23,24)
InChIKeyXCRSNPSIQDYYGJ-UHFFFAOYSA-N
XLogP5.92
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.97
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylbutanoate
CID 139690222
propan-2-yl 2-[2-chloro-4-fluoro-5-(3-methylpentanoylamino)phenyl]sulfanylbutanoate
CID 139701699
2-methylpropyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylbutanoate
CID 139689876
tert-butyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylbutanoate
CID 139690069
butyl 2-[2-chloro-4-fluoro-5-(hexanoylamino)phenyl]sulfanylpentanoate
CID 139701345
butan-2-yl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylbutanoate
CID 139689631
methyl 2-[2-chloro-4-fluoro-5-(pentanoylamino)phenyl]sulfanylpropanoate
CID 139701599
methyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylpentanoate
CID 139690022
methyl 2-[5-(butanoylamino)-2-chloro-4-fluorophenyl]sulfanyl-3-methylbutanoate
CID 139689805
butan-2-yl 2-[2-chloro-5-(2,2-dimethylbutanoylamino)-4-fluorophenyl]sulfanylbutanoate
CID 139701606
tert-butyl 2-[2-chloro-4-fluoro-5-(2-methylpentanoylamino)phenyl]sulfanylbutanoate
CID 139701645
butyl 2-[2-chloro-5-(2,2-dimethylpropanoylamino)-4-fluorophenyl]sulfanylbutanoate
CID 139701306

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[2-chloro-4-fluoro-5-(4-methylpentanoylamino)phenyl]sulfanylbutanoate?
The IUPAC name of 2-methylpropyl 2-[2-chloro-4-fluoro-5-(4-methylpentanoylamino)phenyl]sulfanylbutanoate (CID 139701642) is 2-methylpropyl 2-[2-chloro-4-fluoro-5-(4-methylpentanoylamino)phenyl]sulfanylbutanoate.
What is the SMILES notation for 2-methylpropyl 2-[2-chloro-4-fluoro-5-(4-methylpentanoylamino)phenyl]sulfanylbutanoate?
The canonical SMILES for 2-methylpropyl 2-[2-chloro-4-fluoro-5-(4-methylpentanoylamino)phenyl]sulfanylbutanoate is CCC(Sc1cc(NC(=O)CCC(C)C)c(F)cc1Cl)C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 2-[2-chloro-4-fluoro-5-(4-methylpentanoylamino)phenyl]sulfanylbutanoate?
The InChIKey is XCRSNPSIQDYYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClFNO3S/c1-6-17(20(25)26-11-13(4)5)27-18-10-16(15(22)9-14(18)21)23-19(24)8-7-12(2)3/h9-10,12-13,17H,6-8,11H2,1-5H3,(H,23,24).
What are the key properties of 2-methylpropyl 2-[2-chloro-4-fluoro-5-(4-methylpentanoylamino)phenyl]sulfanylbutanoate?
2-methylpropyl 2-[2-chloro-4-fluoro-5-(4-methylpentanoylamino)phenyl]sulfanylbutanoate has a molecular weight of 417.97 g/mol, XLogP of 5.92, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[2-chloro-4-fluoro-5-(4-methylpentanoylamino)phenyl]sulfanylbutanoate is sourced from PubChem (CID 139701642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).