2-(4-bromophenoxy)ethyl 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate

C21H24BrNO5S — CID 24980697

IUPAC2-(4-bromophenoxy)ethyl 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate
SMILESCSCCC(NC(=O)COc1ccccc1)C(=O)OCCOc1ccc(Br)cc1
InChIInChI=1S/C21H24BrNO5S/c1-29-14-11-19(23-20(24)15-28-17-5-3-2-4-6-17)21(25)27-13-12-26-18-9-7-16(22)8-10-18/h2-10,19H,11-15H2,1H3,(H,23,24)
InChIKeyGGNDABAQJUEEHS-UHFFFAOYSA-N
MW482.40 g/mol
LogP3.69
Rot. Bonds12

About 2-(4-bromophenoxy)ethyl 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate

2-(4-bromophenoxy)ethyl 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate (PubChem CID 24980697) has the molecular formula C21H24BrNO5S and a molecular weight of 482.40 g/mol. Its IUPAC name is 2-(4-bromophenoxy)ethyl 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate.

Molecular Properties

Compound Name2-(4-bromophenoxy)ethyl 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate
PubChem CID24980697
Molecular FormulaC21H24BrNO5S
Molecular Weight482.40 g/mol
Exact Mass481.06
IUPAC Name2-(4-bromophenoxy)ethyl 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate
SMILESCSCCC(NC(=O)COc1ccccc1)C(=O)OCCOc1ccc(Br)cc1
InChIInChI=1S/C21H24BrNO5S/c1-29-14-11-19(23-20(24)15-28-17-5-3-2-4-6-17)21(25)27-13-12-26-18-9-7-16(22)8-10-18/h2-10,19H,11-15H2,1H3,(H,23,24)
InChIKeyGGNDABAQJUEEHS-UHFFFAOYSA-N
XLogP3.69
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.40
LogP ≤ 53.69
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)ethyl 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate?
The IUPAC name of 2-(4-bromophenoxy)ethyl 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate (CID 24980697) is 2-(4-bromophenoxy)ethyl 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate.
What is the SMILES notation for 2-(4-bromophenoxy)ethyl 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate?
The canonical SMILES for 2-(4-bromophenoxy)ethyl 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate is CSCCC(NC(=O)COc1ccccc1)C(=O)OCCOc1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenoxy)ethyl 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate?
The InChIKey is GGNDABAQJUEEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrNO5S/c1-29-14-11-19(23-20(24)15-28-17-5-3-2-4-6-17)21(25)27-13-12-26-18-9-7-16(22)8-10-18/h2-10,19H,11-15H2,1H3,(H,23,24).
What are the key properties of 2-(4-bromophenoxy)ethyl 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate?
2-(4-bromophenoxy)ethyl 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate has a molecular weight of 482.40 g/mol, XLogP of 3.69, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)ethyl 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate is sourced from PubChem (CID 24980697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).