propan-2-yl 2-[2-chloro-4-fluoro-5-(3-methylpentanoylamino)phenyl]sulfanylbutanoate

C19H27ClFNO3S — CID 139701699

IUPACpropan-2-yl 2-[2-chloro-4-fluoro-5-(3-methylpentanoylamino)phenyl]sulfanylbutanoate
SMILESCCC(C)CC(=O)Nc1cc(SC(CC)C(=O)OC(C)C)c(Cl)cc1F
InChIInChI=1S/C19H27ClFNO3S/c1-6-12(5)8-18(23)22-15-10-17(13(20)9-14(15)21)26-16(7-2)19(24)25-11(3)4/h9-12,16H,6-8H2,1-5H3,(H,22,23)
InChIKeyAAHVYWPJFFPHIX-UHFFFAOYSA-N
MW403.95 g/mol
LogP5.68
Rot. Bonds9

About propan-2-yl 2-[2-chloro-4-fluoro-5-(3-methylpentanoylamino)phenyl]sulfanylbutanoate

propan-2-yl 2-[2-chloro-4-fluoro-5-(3-methylpentanoylamino)phenyl]sulfanylbutanoate (PubChem CID 139701699) has the molecular formula C19H27ClFNO3S and a molecular weight of 403.95 g/mol. Its IUPAC name is propan-2-yl 2-[2-chloro-4-fluoro-5-(3-methylpentanoylamino)phenyl]sulfanylbutanoate.

Molecular Properties

Compound Namepropan-2-yl 2-[2-chloro-4-fluoro-5-(3-methylpentanoylamino)phenyl]sulfanylbutanoate
PubChem CID139701699
Molecular FormulaC19H27ClFNO3S
Molecular Weight403.95 g/mol
Exact Mass403.14
IUPAC Namepropan-2-yl 2-[2-chloro-4-fluoro-5-(3-methylpentanoylamino)phenyl]sulfanylbutanoate
SMILESCCC(C)CC(=O)Nc1cc(SC(CC)C(=O)OC(C)C)c(Cl)cc1F
InChIInChI=1S/C19H27ClFNO3S/c1-6-12(5)8-18(23)22-15-10-17(13(20)9-14(15)21)26-16(7-2)19(24)25-11(3)4/h9-12,16H,6-8H2,1-5H3,(H,22,23)
InChIKeyAAHVYWPJFFPHIX-UHFFFAOYSA-N
XLogP5.68
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.95
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze propan-2-yl 2-[2-chloro-4-fluoro-5-(3-methylpentanoylamino)phenyl]sulfanylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylbutanoate
CID 139690222
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
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
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
propan-2-yl 2-(5-benzamido-2-chloro-4-fluorophenyl)sulfanylpentanoate
CID 139689716
methyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylpentanoate
CID 139690022
methyl 2-[2-chloro-4-fluoro-5-(pentanoylamino)phenyl]sulfanylpropanoate
CID 139701599
propan-2-yl 2-(5-benzamido-2,4-difluorophenyl)sulfanylbutanoate
CID 139690098

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[2-chloro-4-fluoro-5-(3-methylpentanoylamino)phenyl]sulfanylbutanoate?
The IUPAC name of propan-2-yl 2-[2-chloro-4-fluoro-5-(3-methylpentanoylamino)phenyl]sulfanylbutanoate (CID 139701699) is propan-2-yl 2-[2-chloro-4-fluoro-5-(3-methylpentanoylamino)phenyl]sulfanylbutanoate.
What is the SMILES notation for propan-2-yl 2-[2-chloro-4-fluoro-5-(3-methylpentanoylamino)phenyl]sulfanylbutanoate?
The canonical SMILES for propan-2-yl 2-[2-chloro-4-fluoro-5-(3-methylpentanoylamino)phenyl]sulfanylbutanoate is CCC(C)CC(=O)Nc1cc(SC(CC)C(=O)OC(C)C)c(Cl)cc1F.
What is the InChIKey of propan-2-yl 2-[2-chloro-4-fluoro-5-(3-methylpentanoylamino)phenyl]sulfanylbutanoate?
The InChIKey is AAHVYWPJFFPHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClFNO3S/c1-6-12(5)8-18(23)22-15-10-17(13(20)9-14(15)21)26-16(7-2)19(24)25-11(3)4/h9-12,16H,6-8H2,1-5H3,(H,22,23).
What are the key properties of propan-2-yl 2-[2-chloro-4-fluoro-5-(3-methylpentanoylamino)phenyl]sulfanylbutanoate?
propan-2-yl 2-[2-chloro-4-fluoro-5-(3-methylpentanoylamino)phenyl]sulfanylbutanoate has a molecular weight of 403.95 g/mol, XLogP of 5.68, 9 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-4-fluoro-5-(3-methylpentanoylamino)phenyl]sulfanylbutanoate is sourced from PubChem (CID 139701699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).