butan-2-yl 2-[2-chloro-5-(2,2-dimethylbutanoylamino)-4-fluorophenyl]sulfanylbutanoate

C20H29ClFNO3S — CID 139701606

IUPACbutan-2-yl 2-[2-chloro-5-(2,2-dimethylbutanoylamino)-4-fluorophenyl]sulfanylbutanoate
SMILESCCC(C)OC(=O)C(CC)Sc1cc(NC(=O)C(C)(C)CC)c(F)cc1Cl
InChIInChI=1S/C20H29ClFNO3S/c1-7-12(4)26-18(24)16(8-2)27-17-11-15(14(22)10-13(17)21)23-19(25)20(5,6)9-3/h10-12,16H,7-9H2,1-6H3,(H,23,25)
InChIKeyULSBLTXNIPZUML-UHFFFAOYSA-N
MW417.97 g/mol
LogP6.07
Rot. Bonds9

About butan-2-yl 2-[2-chloro-5-(2,2-dimethylbutanoylamino)-4-fluorophenyl]sulfanylbutanoate

butan-2-yl 2-[2-chloro-5-(2,2-dimethylbutanoylamino)-4-fluorophenyl]sulfanylbutanoate (PubChem CID 139701606) has the molecular formula C20H29ClFNO3S and a molecular weight of 417.97 g/mol. Its IUPAC name is butan-2-yl 2-[2-chloro-5-(2,2-dimethylbutanoylamino)-4-fluorophenyl]sulfanylbutanoate.

Molecular Properties

Compound Namebutan-2-yl 2-[2-chloro-5-(2,2-dimethylbutanoylamino)-4-fluorophenyl]sulfanylbutanoate
PubChem CID139701606
Molecular FormulaC20H29ClFNO3S
Molecular Weight417.97 g/mol
Exact Mass417.15
IUPAC Namebutan-2-yl 2-[2-chloro-5-(2,2-dimethylbutanoylamino)-4-fluorophenyl]sulfanylbutanoate
SMILESCCC(C)OC(=O)C(CC)Sc1cc(NC(=O)C(C)(C)CC)c(F)cc1Cl
InChIInChI=1S/C20H29ClFNO3S/c1-7-12(4)26-18(24)16(8-2)27-17-11-15(14(22)10-13(17)21)23-19(25)20(5,6)9-3/h10-12,16H,7-9H2,1-6H3,(H,23,25)
InChIKeyULSBLTXNIPZUML-UHFFFAOYSA-N
XLogP6.07
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.97
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze butan-2-yl 2-[2-chloro-5-(2,2-dimethylbutanoylamino)-4-fluorophenyl]sulfanylbutanoate with MolForge

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Related Compounds

butan-2-yl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylbutanoate
CID 139689631
butan-2-yl 2-[2-chloro-5-(2,2-dimethylpropanoylamino)-4-fluorophenyl]sulfanylpentanoate
CID 139701652
butan-2-yl 2-[2-chloro-5-(2,2-dimethylpropanoylamino)-4-fluorophenyl]sulfanylpropanoate
CID 139701680
tert-butyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylbutanoate
CID 139690069
butyl 2-[2-chloro-5-(2,2-dimethylpropanoylamino)-4-fluorophenyl]sulfanylbutanoate
CID 139701306
tert-butyl 2-[2-chloro-4-fluoro-5-(2-methylpentanoylamino)phenyl]sulfanylbutanoate
CID 139701645
propan-2-yl 2-[2-chloro-4-fluoro-5-(3-methylpentanoylamino)phenyl]sulfanylbutanoate
CID 139701699
butan-2-yl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate
CID 139690257
ethyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylbutanoate
CID 139690222
2-methylpropyl 2-[2-chloro-4-fluoro-5-(4-methylpentanoylamino)phenyl]sulfanylbutanoate
CID 139701642
propan-2-yl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate
CID 139689664
propan-2-yl 2-[2-chloro-5-(2-ethylbutanoylamino)-4-fluorophenyl]sulfanylpropanoate
CID 139701575

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2-[2-chloro-5-(2,2-dimethylbutanoylamino)-4-fluorophenyl]sulfanylbutanoate?
The IUPAC name of butan-2-yl 2-[2-chloro-5-(2,2-dimethylbutanoylamino)-4-fluorophenyl]sulfanylbutanoate (CID 139701606) is butan-2-yl 2-[2-chloro-5-(2,2-dimethylbutanoylamino)-4-fluorophenyl]sulfanylbutanoate.
What is the SMILES notation for butan-2-yl 2-[2-chloro-5-(2,2-dimethylbutanoylamino)-4-fluorophenyl]sulfanylbutanoate?
The canonical SMILES for butan-2-yl 2-[2-chloro-5-(2,2-dimethylbutanoylamino)-4-fluorophenyl]sulfanylbutanoate is CCC(C)OC(=O)C(CC)Sc1cc(NC(=O)C(C)(C)CC)c(F)cc1Cl.
What is the InChIKey of butan-2-yl 2-[2-chloro-5-(2,2-dimethylbutanoylamino)-4-fluorophenyl]sulfanylbutanoate?
The InChIKey is ULSBLTXNIPZUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClFNO3S/c1-7-12(4)26-18(24)16(8-2)27-17-11-15(14(22)10-13(17)21)23-19(25)20(5,6)9-3/h10-12,16H,7-9H2,1-6H3,(H,23,25).
What are the key properties of butan-2-yl 2-[2-chloro-5-(2,2-dimethylbutanoylamino)-4-fluorophenyl]sulfanylbutanoate?
butan-2-yl 2-[2-chloro-5-(2,2-dimethylbutanoylamino)-4-fluorophenyl]sulfanylbutanoate has a molecular weight of 417.97 g/mol, XLogP of 6.07, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 2-[2-chloro-5-(2,2-dimethylbutanoylamino)-4-fluorophenyl]sulfanylbutanoate is sourced from PubChem (CID 139701606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).