propan-2-yl 2-[2-chloro-5-(2-ethylbutanoylamino)-4-fluorophenyl]sulfanylpropanoate

C18H25ClFNO3S — CID 139701575

IUPACpropan-2-yl 2-[2-chloro-5-(2-ethylbutanoylamino)-4-fluorophenyl]sulfanylpropanoate
SMILESCCC(CC)C(=O)Nc1cc(SC(C)C(=O)OC(C)C)c(Cl)cc1F
InChIInChI=1S/C18H25ClFNO3S/c1-6-12(7-2)17(22)21-15-9-16(13(19)8-14(15)20)25-11(5)18(23)24-10(3)4/h8-12H,6-7H2,1-5H3,(H,21,22)
InChIKeyYZLZQGUELVUXQX-UHFFFAOYSA-N
MW389.92 g/mol
LogP5.29
Rot. Bonds8

About propan-2-yl 2-[2-chloro-5-(2-ethylbutanoylamino)-4-fluorophenyl]sulfanylpropanoate

propan-2-yl 2-[2-chloro-5-(2-ethylbutanoylamino)-4-fluorophenyl]sulfanylpropanoate (PubChem CID 139701575) has the molecular formula C18H25ClFNO3S and a molecular weight of 389.92 g/mol. Its IUPAC name is propan-2-yl 2-[2-chloro-5-(2-ethylbutanoylamino)-4-fluorophenyl]sulfanylpropanoate.

Molecular Properties

Compound Namepropan-2-yl 2-[2-chloro-5-(2-ethylbutanoylamino)-4-fluorophenyl]sulfanylpropanoate
PubChem CID139701575
Molecular FormulaC18H25ClFNO3S
Molecular Weight389.92 g/mol
Exact Mass389.12
IUPAC Namepropan-2-yl 2-[2-chloro-5-(2-ethylbutanoylamino)-4-fluorophenyl]sulfanylpropanoate
SMILESCCC(CC)C(=O)Nc1cc(SC(C)C(=O)OC(C)C)c(Cl)cc1F
InChIInChI=1S/C18H25ClFNO3S/c1-6-12(7-2)17(22)21-15-9-16(13(19)8-14(15)20)25-11(5)18(23)24-10(3)4/h8-12H,6-7H2,1-5H3,(H,21,22)
InChIKeyYZLZQGUELVUXQX-UHFFFAOYSA-N
XLogP5.29
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.92
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate
CID 139689664
propyl 2-[2-chloro-4-fluoro-5-(2-methylbutanoylamino)phenyl]sulfanylpropanoate
CID 139701622
butan-2-yl 2-[2-chloro-5-(2,2-dimethylpropanoylamino)-4-fluorophenyl]sulfanylpropanoate
CID 139701680
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]sulfanylbutanoate
CID 139689631
butan-2-yl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate
CID 139690257
tert-butyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpropanoate
CID 139689642
methyl 2-[2-chloro-4-fluoro-5-(pentanoylamino)phenyl]sulfanylpropanoate
CID 139701599
ethyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate
CID 139689577
methyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate
CID 139689584
propan-2-yl 2-(5-benzamido-2-chloro-4-fluorophenyl)sulfanylpentanoate
CID 139689716
tert-butyl 2-[2-chloro-4-fluoro-5-(2-methylpentanoylamino)phenyl]sulfanylbutanoate
CID 139701645

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[2-chloro-5-(2-ethylbutanoylamino)-4-fluorophenyl]sulfanylpropanoate?
The IUPAC name of propan-2-yl 2-[2-chloro-5-(2-ethylbutanoylamino)-4-fluorophenyl]sulfanylpropanoate (CID 139701575) is propan-2-yl 2-[2-chloro-5-(2-ethylbutanoylamino)-4-fluorophenyl]sulfanylpropanoate.
What is the SMILES notation for propan-2-yl 2-[2-chloro-5-(2-ethylbutanoylamino)-4-fluorophenyl]sulfanylpropanoate?
The canonical SMILES for propan-2-yl 2-[2-chloro-5-(2-ethylbutanoylamino)-4-fluorophenyl]sulfanylpropanoate is CCC(CC)C(=O)Nc1cc(SC(C)C(=O)OC(C)C)c(Cl)cc1F.
What is the InChIKey of propan-2-yl 2-[2-chloro-5-(2-ethylbutanoylamino)-4-fluorophenyl]sulfanylpropanoate?
The InChIKey is YZLZQGUELVUXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClFNO3S/c1-6-12(7-2)17(22)21-15-9-16(13(19)8-14(15)20)25-11(5)18(23)24-10(3)4/h8-12H,6-7H2,1-5H3,(H,21,22).
What are the key properties of propan-2-yl 2-[2-chloro-5-(2-ethylbutanoylamino)-4-fluorophenyl]sulfanylpropanoate?
propan-2-yl 2-[2-chloro-5-(2-ethylbutanoylamino)-4-fluorophenyl]sulfanylpropanoate has a molecular weight of 389.92 g/mol, XLogP of 5.29, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[2-chloro-5-(2-ethylbutanoylamino)-4-fluorophenyl]sulfanylpropanoate is sourced from PubChem (CID 139701575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).