phenacyl 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate

C21H23NO5S — CID 24980267

IUPACphenacyl 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate
SMILESCSCCC(NC(=O)COc1ccccc1)C(=O)OCC(=O)c1ccccc1
InChIInChI=1S/C21H23NO5S/c1-28-13-12-18(22-20(24)15-26-17-10-6-3-7-11-17)21(25)27-14-19(23)16-8-4-2-5-9-16/h2-11,18H,12-15H2,1H3,(H,22,24)
InChIKeyNRBGRGDNSVFOGD-UHFFFAOYSA-N
MW401.48 g/mol
LogP2.73
Rot. Bonds11

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

phenacyl 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate (PubChem CID 24980267) has the molecular formula C21H23NO5S and a molecular weight of 401.48 g/mol. Its IUPAC name is phenacyl 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate.

Molecular Properties

Compound Namephenacyl 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate
PubChem CID24980267
Molecular FormulaC21H23NO5S
Molecular Weight401.48 g/mol
Exact Mass401.13
IUPAC Namephenacyl 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate
SMILESCSCCC(NC(=O)COc1ccccc1)C(=O)OCC(=O)c1ccccc1
InChIInChI=1S/C21H23NO5S/c1-28-13-12-18(22-20(24)15-26-17-10-6-3-7-11-17)21(25)27-14-19(23)16-8-4-2-5-9-16/h2-11,18H,12-15H2,1H3,(H,22,24)
InChIKeyNRBGRGDNSVFOGD-UHFFFAOYSA-N
XLogP2.73
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-benzoylphenoxy)-N-(3-methylbutyl)acetamide
CID 2592770
Methyl 2-[[4-(4-ethoxyphenyl)-4-oxobutanoyl]amino]propanoate
CID 4877144
[1-(Cyclopropylamino)-1-oxopropan-2-yl] 2-phenoxybenzoate
CID 4877306
[2-[(2-Methylcyclohexyl)amino]-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 5106311
[2-(2-Methoxyphenyl)-2-oxoethyl] 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 16287058
[1-(4-Methoxyphenyl)-1-oxopropan-2-yl] 2-(cyclohexanecarbonylamino)acetate
CID 16301994
N-[(4-methylphenoxy)acetyl]phenylalanine
CID 2787004
Methyl 2-[2-(cyclohexylamino)-2-oxoethoxy]benzoate
CID 891719
[2-(Cyclohexylamino)-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 2343995
[2-Oxo-2-(3-phenylpropylamino)ethyl] 4-ethoxybenzoate
CID 2353649
[2-(4-Ethylphenyl)-2-oxoethyl] 2-[(2-phenoxyacetyl)amino]acetate
CID 2382784
[2-Oxo-2-(propan-2-ylamino)ethyl] 4-phenoxybenzoate
CID 2405992

Frequently Asked Questions

What is the IUPAC name of phenacyl 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate?
The IUPAC name of phenacyl 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate (CID 24980267) is phenacyl 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate.
What is the SMILES notation for phenacyl 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate?
The canonical SMILES for phenacyl 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate is CSCCC(NC(=O)COc1ccccc1)C(=O)OCC(=O)c1ccccc1.
What is the InChIKey of phenacyl 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate?
The InChIKey is NRBGRGDNSVFOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5S/c1-28-13-12-18(22-20(24)15-26-17-10-6-3-7-11-17)21(25)27-14-19(23)16-8-4-2-5-9-16/h2-11,18H,12-15H2,1H3,(H,22,24).
What are the key properties of phenacyl 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate?
phenacyl 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate has a molecular weight of 401.48 g/mol, XLogP of 2.73, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate is sourced from PubChem (CID 24980267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).