[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 2-(4-acetamidophenyl)sulfanylacetate

C18H25N3O5S — CID 3924564

IUPAC[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 2-(4-acetamidophenyl)sulfanylacetate
SMILESCC(=O)Nc1ccc(SCC(=O)OCC(=O)NC(=O)NCCC(C)C)cc1
InChIInChI=1S/C18H25N3O5S/c1-12(2)8-9-19-18(25)21-16(23)10-26-17(24)11-27-15-6-4-14(5-7-15)20-13(3)22/h4-7,12H,8-11H2,1-3H3,(H,20,22)(H2,19,21,23,25)
InChIKeyAXYACZYTYUVLAA-UHFFFAOYSA-N
MW395.48 g/mol
LogP2.15
Rot. Bonds9

About [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 2-(4-acetamidophenyl)sulfanylacetate

[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 2-(4-acetamidophenyl)sulfanylacetate (PubChem CID 3924564) has the molecular formula C18H25N3O5S and a molecular weight of 395.48 g/mol. Its IUPAC name is [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 2-(4-acetamidophenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 2-(4-acetamidophenyl)sulfanylacetate
PubChem CID3924564
Molecular FormulaC18H25N3O5S
Molecular Weight395.48 g/mol
Exact Mass395.15
IUPAC Name[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 2-(4-acetamidophenyl)sulfanylacetate
SMILESCC(=O)Nc1ccc(SCC(=O)OCC(=O)NC(=O)NCCC(C)C)cc1
InChIInChI=1S/C18H25N3O5S/c1-12(2)8-9-19-18(25)21-16(23)10-26-17(24)11-27-15-6-4-14(5-7-15)20-13(3)22/h4-7,12H,8-11H2,1-3H3,(H,20,22)(H2,19,21,23,25)
InChIKeyAXYACZYTYUVLAA-UHFFFAOYSA-N
XLogP2.15
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-acetamidophenyl)sulfanyl-N-(ethylcarbamoyl)acetamide
CID 2086686
[2-(Cyclopentylcarbamoylamino)-2-oxoethyl] 2-(4-acetamidophenyl)sulfanylacetate
CID 3921803
[2-[4-(Difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(carbamoylamino)-4-methylpentanoate
CID 4573209
2-(4-acetamidophenyl)sulfanyl-N-(cyclohexylcarbamoyl)acetamide
CID 7937351
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (2S)-2-(carbamoylamino)-4-methylpentanoate
CID 2470177
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (2R)-2-(carbamoylamino)-4-methylpentanoate
CID 2470178
[2-[4-(Difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-acetamidopropanoate
CID 7197650
[2-[4-(Difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 7209838
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 7793747
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 7793751
[2-(Tert-butylcarbamoylamino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetate
CID 7812182
[2-Oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetate
CID 7812191

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 2-(4-acetamidophenyl)sulfanylacetate?
The IUPAC name of [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 2-(4-acetamidophenyl)sulfanylacetate (CID 3924564) is [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 2-(4-acetamidophenyl)sulfanylacetate.
What is the SMILES notation for [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 2-(4-acetamidophenyl)sulfanylacetate?
The canonical SMILES for [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 2-(4-acetamidophenyl)sulfanylacetate is CC(=O)Nc1ccc(SCC(=O)OCC(=O)NC(=O)NCCC(C)C)cc1.
What is the InChIKey of [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 2-(4-acetamidophenyl)sulfanylacetate?
The InChIKey is AXYACZYTYUVLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O5S/c1-12(2)8-9-19-18(25)21-16(23)10-26-17(24)11-27-15-6-4-14(5-7-15)20-13(3)22/h4-7,12H,8-11H2,1-3H3,(H,20,22)(H2,19,21,23,25).
What are the key properties of [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 2-(4-acetamidophenyl)sulfanylacetate?
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 2-(4-acetamidophenyl)sulfanylacetate has a molecular weight of 395.48 g/mol, XLogP of 2.15, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 2-(4-acetamidophenyl)sulfanylacetate is sourced from PubChem (CID 3924564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).