[2-(2-methoxyphenyl)-2-oxoethyl] 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate

C22H25NO6S — CID 24983006

IUPAC[2-(2-methoxyphenyl)-2-oxoethyl] 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate
SMILESCOc1ccccc1C(=O)COC(=O)C(CCSC)NC(=O)COc1ccccc1
InChIInChI=1S/C22H25NO6S/c1-27-20-11-7-6-10-17(20)19(24)14-29-22(26)18(12-13-30-2)23-21(25)15-28-16-8-4-3-5-9-16/h3-11,18H,12-15H2,1-2H3,(H,23,25)
InChIKeyASPHGRBXDJJSMD-UHFFFAOYSA-N
MW431.51 g/mol
LogP2.74
Rot. Bonds12

About [2-(2-methoxyphenyl)-2-oxoethyl] 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate

[2-(2-methoxyphenyl)-2-oxoethyl] 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate (PubChem CID 24983006) has the molecular formula C22H25NO6S and a molecular weight of 431.51 g/mol. Its IUPAC name is [2-(2-methoxyphenyl)-2-oxoethyl] 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate.

Molecular Properties

Compound Name[2-(2-methoxyphenyl)-2-oxoethyl] 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate
PubChem CID24983006
Molecular FormulaC22H25NO6S
Molecular Weight431.51 g/mol
Exact Mass431.14
IUPAC Name[2-(2-methoxyphenyl)-2-oxoethyl] 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate
SMILESCOc1ccccc1C(=O)COC(=O)C(CCSC)NC(=O)COc1ccccc1
InChIInChI=1S/C22H25NO6S/c1-27-20-11-7-6-10-17(20)19(24)14-29-22(26)18(12-13-30-2)23-21(25)15-28-16-8-4-3-5-9-16/h3-11,18H,12-15H2,1-2H3,(H,23,25)
InChIKeyASPHGRBXDJJSMD-UHFFFAOYSA-N
XLogP2.74
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxyphenyl)-2-oxoethyl] 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate?
The IUPAC name of [2-(2-methoxyphenyl)-2-oxoethyl] 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate (CID 24983006) is [2-(2-methoxyphenyl)-2-oxoethyl] 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate.
What is the SMILES notation for [2-(2-methoxyphenyl)-2-oxoethyl] 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate?
The canonical SMILES for [2-(2-methoxyphenyl)-2-oxoethyl] 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate is COc1ccccc1C(=O)COC(=O)C(CCSC)NC(=O)COc1ccccc1.
What is the InChIKey of [2-(2-methoxyphenyl)-2-oxoethyl] 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate?
The InChIKey is ASPHGRBXDJJSMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO6S/c1-27-20-11-7-6-10-17(20)19(24)14-29-22(26)18(12-13-30-2)23-21(25)15-28-16-8-4-3-5-9-16/h3-11,18H,12-15H2,1-2H3,(H,23,25).
What are the key properties of [2-(2-methoxyphenyl)-2-oxoethyl] 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate?
[2-(2-methoxyphenyl)-2-oxoethyl] 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate has a molecular weight of 431.51 g/mol, XLogP of 2.74, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxyphenyl)-2-oxoethyl] 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate is sourced from PubChem (CID 24983006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).