ethyl 4-[[2-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]oxyacetyl]amino]butanoate

C18H24BrNO5S — CID 42963849

IUPACethyl 4-[[2-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]oxyacetyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)COC(=O)CSc1cc(C)c(Br)cc1C
InChIInChI=1S/C18H24BrNO5S/c1-4-24-17(22)6-5-7-20-16(21)10-25-18(23)11-26-15-9-12(2)14(19)8-13(15)3/h8-9H,4-7,10-11H2,1-3H3,(H,20,21)
InChIKeyBHCJCHOYMGXJCM-UHFFFAOYSA-N
MW446.36 g/mol
LogP3.16
Rot. Bonds10

About ethyl 4-[[2-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]oxyacetyl]amino]butanoate

ethyl 4-[[2-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]oxyacetyl]amino]butanoate (PubChem CID 42963849) has the molecular formula C18H24BrNO5S and a molecular weight of 446.36 g/mol. Its IUPAC name is ethyl 4-[[2-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]oxyacetyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[2-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]oxyacetyl]amino]butanoate
PubChem CID42963849
Molecular FormulaC18H24BrNO5S
Molecular Weight446.36 g/mol
Exact Mass445.06
IUPAC Nameethyl 4-[[2-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]oxyacetyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)COC(=O)CSc1cc(C)c(Br)cc1C
InChIInChI=1S/C18H24BrNO5S/c1-4-24-17(22)6-5-7-20-16(21)10-25-18(23)11-26-15-9-12(2)14(19)8-13(15)3/h8-9H,4-7,10-11H2,1-3H3,(H,20,21)
InChIKeyBHCJCHOYMGXJCM-UHFFFAOYSA-N
XLogP3.16
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.36
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-(2-methoxyethylamino)-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
CID 2626406
[2-(methylcarbamoylamino)-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
CID 5125837
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(3-methoxypropyl)acetamide
CID 78784613
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
CID 16540034
N-(3-aminobutyl)-2-(4-bromo-2,5-dimethylphenyl)sulfanylacetamide
CID 119496004
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
CID 7788748
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
CID 46673767
[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 9339016
ethyl 4-[[2-(4-amino-3-methylphenyl)sulfanylacetyl]amino]butanoate
CID 79126751
[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
CID 2350585
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
CID 5170944
ethyl 4-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoate
CID 60625103

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]oxyacetyl]amino]butanoate?
The IUPAC name of ethyl 4-[[2-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]oxyacetyl]amino]butanoate (CID 42963849) is ethyl 4-[[2-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]oxyacetyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[2-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]oxyacetyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[2-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]oxyacetyl]amino]butanoate is CCOC(=O)CCCNC(=O)COC(=O)CSc1cc(C)c(Br)cc1C.
What is the InChIKey of ethyl 4-[[2-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]oxyacetyl]amino]butanoate?
The InChIKey is BHCJCHOYMGXJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrNO5S/c1-4-24-17(22)6-5-7-20-16(21)10-25-18(23)11-26-15-9-12(2)14(19)8-13(15)3/h8-9H,4-7,10-11H2,1-3H3,(H,20,21).
What are the key properties of ethyl 4-[[2-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]oxyacetyl]amino]butanoate?
ethyl 4-[[2-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]oxyacetyl]amino]butanoate has a molecular weight of 446.36 g/mol, XLogP of 3.16, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]oxyacetyl]amino]butanoate is sourced from PubChem (CID 42963849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).