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

C22H27NO5S — CID 18206470

IUPAC2-(4-methylphenoxy)ethyl 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate
SMILESCSCCC(NC(=O)COc1ccccc1)C(=O)OCCOc1ccc(C)cc1
InChIInChI=1S/C22H27NO5S/c1-17-8-10-19(11-9-17)26-13-14-27-22(25)20(12-15-29-2)23-21(24)16-28-18-6-4-3-5-7-18/h3-11,20H,12-16H2,1-2H3,(H,23,24)
InChIKeyOPZJTMXEMBFNIC-UHFFFAOYSA-N
MW417.53 g/mol
LogP3.23
Rot. Bonds12

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

2-(4-methylphenoxy)ethyl 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate (PubChem CID 18206470) has the molecular formula C22H27NO5S and a molecular weight of 417.53 g/mol. Its IUPAC name is 2-(4-methylphenoxy)ethyl 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate.

Molecular Properties

Compound Name2-(4-methylphenoxy)ethyl 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate
PubChem CID18206470
Molecular FormulaC22H27NO5S
Molecular Weight417.53 g/mol
Exact Mass417.16
IUPAC Name2-(4-methylphenoxy)ethyl 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate
SMILESCSCCC(NC(=O)COc1ccccc1)C(=O)OCCOc1ccc(C)cc1
InChIInChI=1S/C22H27NO5S/c1-17-8-10-19(11-9-17)26-13-14-27-22(25)20(12-15-29-2)23-21(24)16-28-18-6-4-3-5-7-18/h3-11,20H,12-16H2,1-2H3,(H,23,24)
InChIKeyOPZJTMXEMBFNIC-UHFFFAOYSA-N
XLogP3.23
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 53.23
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-methylphenoxy)ethyl 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate?
The IUPAC name of 2-(4-methylphenoxy)ethyl 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate (CID 18206470) is 2-(4-methylphenoxy)ethyl 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate.
What is the SMILES notation for 2-(4-methylphenoxy)ethyl 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate?
The canonical SMILES for 2-(4-methylphenoxy)ethyl 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate is CSCCC(NC(=O)COc1ccccc1)C(=O)OCCOc1ccc(C)cc1.
What is the InChIKey of 2-(4-methylphenoxy)ethyl 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate?
The InChIKey is OPZJTMXEMBFNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO5S/c1-17-8-10-19(11-9-17)26-13-14-27-22(25)20(12-15-29-2)23-21(24)16-28-18-6-4-3-5-7-18/h3-11,20H,12-16H2,1-2H3,(H,23,24).
What are the key properties of 2-(4-methylphenoxy)ethyl 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate?
2-(4-methylphenoxy)ethyl 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate has a molecular weight of 417.53 g/mol, XLogP of 3.23, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenoxy)ethyl 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate is sourced from PubChem (CID 18206470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).