4-(2,5-dichlorophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)butanoic acid

C14H19Cl2NO2S — CID 63467093

IUPAC4-(2,5-dichlorophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)butanoic acid
SMILESCC(C)NC(C)(CCSc1cc(Cl)ccc1Cl)C(=O)O
InChIInChI=1S/C14H19Cl2NO2S/c1-9(2)17-14(3,13(18)19)6-7-20-12-8-10(15)4-5-11(12)16/h4-5,8-9,17H,6-7H2,1-3H3,(H,18,19)
InChIKeyYSSPDZDUEJOXAV-UHFFFAOYSA-N
MW336.28 g/mol
LogP4.32
Rot. Bonds7

About 4-(2,5-dichlorophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)butanoic acid

4-(2,5-dichlorophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)butanoic acid (PubChem CID 63467093) has the molecular formula C14H19Cl2NO2S and a molecular weight of 336.28 g/mol. Its IUPAC name is 4-(2,5-dichlorophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)butanoic acid.

Molecular Properties

Compound Name4-(2,5-dichlorophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)butanoic acid
PubChem CID63467093
Molecular FormulaC14H19Cl2NO2S
Molecular Weight336.28 g/mol
Exact Mass335.05
IUPAC Name4-(2,5-dichlorophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)butanoic acid
SMILESCC(C)NC(C)(CCSc1cc(Cl)ccc1Cl)C(=O)O
InChIInChI=1S/C14H19Cl2NO2S/c1-9(2)17-14(3,13(18)19)6-7-20-12-8-10(15)4-5-11(12)16/h4-5,8-9,17H,6-7H2,1-3H3,(H,18,19)
InChIKeyYSSPDZDUEJOXAV-UHFFFAOYSA-N
XLogP4.32
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.28
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-(2,5-dichlorophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)propanoate
CID 63466916
5-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propan-2-ylamino)pentanoic acid
CID 114791822
3-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-2-methylpropanoic acid
CID 64915120
(2R)-2-[2-(2,5-dichlorophenyl)sulfanylethylamino]propanoic acid
CID 83194055
2-[2-(2,5-dichlorophenyl)sulfanylethylamino]-3-methylbutanoic acid
CID 43468457
4-(2,5-dichlorophenyl)sulfanyl-2-(methylamino)butanoic acid
CID 63033407
(2S,3S)-2-[2-(2,5-dichlorophenyl)sulfanylethylamino]-3-methylpentanoic acid
CID 122099941
methyl 3-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-2-methylpropanoate
CID 66115350
3-[2-(2,5-dichlorophenyl)sulfanylethyl-propan-2-ylamino]propanoic acid
CID 60833765
N-(tert-butylcarbamoyl)-2-(2,5-dichlorophenyl)sulfanylacetamide
CID 5155672
1-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]propan-2-amine
CID 66218948
N-[2-(2,5-dichlorophenyl)sulfanylethyl]-3-methylbutan-2-amine
CID 55026719

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dichlorophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)butanoic acid?
The IUPAC name of 4-(2,5-dichlorophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)butanoic acid (CID 63467093) is 4-(2,5-dichlorophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)butanoic acid.
What is the SMILES notation for 4-(2,5-dichlorophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)butanoic acid?
The canonical SMILES for 4-(2,5-dichlorophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)butanoic acid is CC(C)NC(C)(CCSc1cc(Cl)ccc1Cl)C(=O)O.
What is the InChIKey of 4-(2,5-dichlorophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)butanoic acid?
The InChIKey is YSSPDZDUEJOXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2NO2S/c1-9(2)17-14(3,13(18)19)6-7-20-12-8-10(15)4-5-11(12)16/h4-5,8-9,17H,6-7H2,1-3H3,(H,18,19).
What are the key properties of 4-(2,5-dichlorophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)butanoic acid?
4-(2,5-dichlorophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)butanoic acid has a molecular weight of 336.28 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dichlorophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)butanoic acid is sourced from PubChem (CID 63467093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).