3-butan-2-ylsulfanyl-2-(2,4-dichlorophenyl)-2-methyl-3-pyridin-3-ylpropanoic acid

C19H21Cl2NO2S — CID 172690319

IUPAC3-butan-2-ylsulfanyl-2-(2,4-dichlorophenyl)-2-methyl-3-pyridin-3-ylpropanoic acid
SMILESCCC(C)SC(c1cccnc1)C(C)(C(=O)O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H21Cl2NO2S/c1-4-12(2)25-17(13-6-5-9-22-11-13)19(3,18(23)24)15-8-7-14(20)10-16(15)21/h5-12,17H,4H2,1-3H3,(H,23,24)
InChIKeyBOXYALDNWJSVBZ-UHFFFAOYSA-N
MW398.36 g/mol
LogP6.00
Rot. Bonds7

About 3-butan-2-ylsulfanyl-2-(2,4-dichlorophenyl)-2-methyl-3-pyridin-3-ylpropanoic acid

3-butan-2-ylsulfanyl-2-(2,4-dichlorophenyl)-2-methyl-3-pyridin-3-ylpropanoic acid (PubChem CID 172690319) has the molecular formula C19H21Cl2NO2S and a molecular weight of 398.36 g/mol. Its IUPAC name is 3-butan-2-ylsulfanyl-2-(2,4-dichlorophenyl)-2-methyl-3-pyridin-3-ylpropanoic acid.

Molecular Properties

Compound Name3-butan-2-ylsulfanyl-2-(2,4-dichlorophenyl)-2-methyl-3-pyridin-3-ylpropanoic acid
PubChem CID172690319
Molecular FormulaC19H21Cl2NO2S
Molecular Weight398.36 g/mol
Exact Mass397.07
IUPAC Name3-butan-2-ylsulfanyl-2-(2,4-dichlorophenyl)-2-methyl-3-pyridin-3-ylpropanoic acid
SMILESCCC(C)SC(c1cccnc1)C(C)(C(=O)O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H21Cl2NO2S/c1-4-12(2)25-17(13-6-5-9-22-11-13)19(3,18(23)24)15-8-7-14(20)10-16(15)21/h5-12,17H,4H2,1-3H3,(H,23,24)
InChIKeyBOXYALDNWJSVBZ-UHFFFAOYSA-N
XLogP6.00
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.36
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,4-dichlorophenyl)-2-methyl-3-pyridin-3-ylpropanoic acid
CID 117048305
1-(2,4-dichlorophenyl)-N-(1-pyridin-3-ylethyl)propan-1-amine
CID 43503382
2-(butan-2-ylamino)-2-(2,4-dichlorophenyl)propanoic acid
CID 61024255
2-(2,4-dichlorophenyl)-4-phenyl-2-(pyridin-3-ylmethyl)hexanenitrile
CID 23047293
[2-(2,4-dichlorophenoxy)-1-pyridin-3-ylbutyl] acetate
CID 19817142
2,5-dichloro-N-(1-pyridin-3-ylethyl)benzamide
CID 18168780
4-amino-2,2-dimethyl-4-pyridin-3-ylbutanoic acid
CID 116938534
2,4-dichloro-N-[2-oxo-2-(1-pyridin-3-ylethylamino)ethyl]benzamide
CID 51193025
3-methyl-2-pyridin-3-ylpentanoic acid
CID 80522853
2-(2,5-dichlorophenyl)-1-pyridin-3-ylethanamine
CID 65321274
2-[2-(2,4-dichlorophenyl)ethylidene]-1-pyridin-3-ylhexan-1-ol
CID 54420935
1-(3-chlorophenyl)-N-[(1R)-1-pyridin-3-ylethyl]propan-1-amine
CID 79139531

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-ylsulfanyl-2-(2,4-dichlorophenyl)-2-methyl-3-pyridin-3-ylpropanoic acid?
The IUPAC name of 3-butan-2-ylsulfanyl-2-(2,4-dichlorophenyl)-2-methyl-3-pyridin-3-ylpropanoic acid (CID 172690319) is 3-butan-2-ylsulfanyl-2-(2,4-dichlorophenyl)-2-methyl-3-pyridin-3-ylpropanoic acid.
What is the SMILES notation for 3-butan-2-ylsulfanyl-2-(2,4-dichlorophenyl)-2-methyl-3-pyridin-3-ylpropanoic acid?
The canonical SMILES for 3-butan-2-ylsulfanyl-2-(2,4-dichlorophenyl)-2-methyl-3-pyridin-3-ylpropanoic acid is CCC(C)SC(c1cccnc1)C(C)(C(=O)O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 3-butan-2-ylsulfanyl-2-(2,4-dichlorophenyl)-2-methyl-3-pyridin-3-ylpropanoic acid?
The InChIKey is BOXYALDNWJSVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2NO2S/c1-4-12(2)25-17(13-6-5-9-22-11-13)19(3,18(23)24)15-8-7-14(20)10-16(15)21/h5-12,17H,4H2,1-3H3,(H,23,24).
What are the key properties of 3-butan-2-ylsulfanyl-2-(2,4-dichlorophenyl)-2-methyl-3-pyridin-3-ylpropanoic acid?
3-butan-2-ylsulfanyl-2-(2,4-dichlorophenyl)-2-methyl-3-pyridin-3-ylpropanoic acid has a molecular weight of 398.36 g/mol, XLogP of 6.00, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-ylsulfanyl-2-(2,4-dichlorophenyl)-2-methyl-3-pyridin-3-ylpropanoic acid is sourced from PubChem (CID 172690319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).