3-[2-(2,5-dichlorophenyl)sulfanylethyl-propan-2-ylamino]propanoic acid

C14H19Cl2NO2S — CID 60833765

IUPAC3-[2-(2,5-dichlorophenyl)sulfanylethyl-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCSc1cc(Cl)ccc1Cl)CCC(=O)O
InChIInChI=1S/C14H19Cl2NO2S/c1-10(2)17(6-5-14(18)19)7-8-20-13-9-11(15)3-4-12(13)16/h3-4,9-10H,5-8H2,1-2H3,(H,18,19)
InChIKeyFHJJRJYIGPXLIM-UHFFFAOYSA-N
MW336.28 g/mol
LogP4.27
Rot. Bonds8

About 3-[2-(2,5-dichlorophenyl)sulfanylethyl-propan-2-ylamino]propanoic acid

3-[2-(2,5-dichlorophenyl)sulfanylethyl-propan-2-ylamino]propanoic acid (PubChem CID 60833765) has the molecular formula C14H19Cl2NO2S and a molecular weight of 336.28 g/mol. Its IUPAC name is 3-[2-(2,5-dichlorophenyl)sulfanylethyl-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[2-(2,5-dichlorophenyl)sulfanylethyl-propan-2-ylamino]propanoic acid
PubChem CID60833765
Molecular FormulaC14H19Cl2NO2S
Molecular Weight336.28 g/mol
Exact Mass335.05
IUPAC Name3-[2-(2,5-dichlorophenyl)sulfanylethyl-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCSc1cc(Cl)ccc1Cl)CCC(=O)O
InChIInChI=1S/C14H19Cl2NO2S/c1-10(2)17(6-5-14(18)19)7-8-20-13-9-11(15)3-4-12(13)16/h3-4,9-10H,5-8H2,1-2H3,(H,18,19)
InChIKeyFHJJRJYIGPXLIM-UHFFFAOYSA-N
XLogP4.27
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.28
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Acetic acid, ((2,5-dichlorophenyl)thio)-, compd. with 2,2',2''-nitrilotris(ethanol) (1:1)
CID 60048
2-((2,5-Dichlorophenyl)sulfanyl)propanoic acid
CID 16772683
(2R)-2-(2,5-dichlorophenyl)sulfanylpropanoic acid
CID 42259887
(2S)-2-(2,5-dichlorophenyl)sulfanylpropanoic acid
CID 42259891
2-[[2-(2,5-Dichlorophenyl)sulfanylacetyl]-methylamino]acetic acid
CID 43092140
4-[[2-(2,5-Dichlorophenyl)sulfanylacetyl]-methylamino]butanoic acid
CID 43240285
3-[[2-(2,5-Dichlorophenyl)sulfanylacetyl]amino]propanoic acid
CID 43240430
3-[[2-(2,5-Dichlorophenyl)sulfanylacetyl]amino]butanoic acid
CID 43240619
3-[3-(2-Chlorophenyl)sulfanylpropanoylamino]butanoic acid
CID 43240673
2-Amino-3-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]propanoic acid
CID 43385541
2-[2-(2,5-Dichlorophenyl)sulfanylethyl-methylamino]acetic acid
CID 43442416
3-[2-(2,5-Dichlorophenyl)sulfanylethylamino]propanoic acid
CID 43466581

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,5-dichlorophenyl)sulfanylethyl-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[2-(2,5-dichlorophenyl)sulfanylethyl-propan-2-ylamino]propanoic acid (CID 60833765) is 3-[2-(2,5-dichlorophenyl)sulfanylethyl-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[2-(2,5-dichlorophenyl)sulfanylethyl-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[2-(2,5-dichlorophenyl)sulfanylethyl-propan-2-ylamino]propanoic acid is CC(C)N(CCSc1cc(Cl)ccc1Cl)CCC(=O)O.
What is the InChIKey of 3-[2-(2,5-dichlorophenyl)sulfanylethyl-propan-2-ylamino]propanoic acid?
The InChIKey is FHJJRJYIGPXLIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2NO2S/c1-10(2)17(6-5-14(18)19)7-8-20-13-9-11(15)3-4-12(13)16/h3-4,9-10H,5-8H2,1-2H3,(H,18,19).
What are the key properties of 3-[2-(2,5-dichlorophenyl)sulfanylethyl-propan-2-ylamino]propanoic acid?
3-[2-(2,5-dichlorophenyl)sulfanylethyl-propan-2-ylamino]propanoic acid has a molecular weight of 336.28 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,5-dichlorophenyl)sulfanylethyl-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 60833765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).