[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate

C18H27N3O6S — CID 9492559

IUPAC[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N(C)CC(=O)NC(C)(C)C)cc1
InChIInChI=1S/C18H27N3O6S/c1-13-6-8-14(9-7-13)28(25,26)19-10-17(24)27-12-16(23)21(5)11-15(22)20-18(2,3)4/h6-9,19H,10-12H2,1-5H3,(H,20,22)
InChIKeyCZLZIDAHFMZKHN-UHFFFAOYSA-N
MW413.50 g/mol
LogP0.19
Rot. Bonds8

About [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate

[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate (PubChem CID 9492559) has the molecular formula C18H27N3O6S and a molecular weight of 413.50 g/mol. Its IUPAC name is [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
PubChem CID9492559
Molecular FormulaC18H27N3O6S
Molecular Weight413.50 g/mol
Exact Mass413.16
IUPAC Name[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N(C)CC(=O)NC(C)(C)C)cc1
InChIInChI=1S/C18H27N3O6S/c1-13-6-8-14(9-7-13)28(25,26)19-10-17(24)27-12-16(23)21(5)11-15(22)20-18(2,3)4/h6-9,19H,10-12H2,1-5H3,(H,20,22)
InChIKeyCZLZIDAHFMZKHN-UHFFFAOYSA-N
XLogP0.19
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate with MolForge

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Related Compounds

[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(4-acetylphenyl)sulfonylamino]acetate
CID 55401494
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 55926942
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 2596226
[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 42976428
[2-(dimethylamino)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate
CID 7826725
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(4-methylpentanoylamino)acetate
CID 56519548
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-(thiophen-2-ylmethylsulfamoyl)benzoate
CID 55403385
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate
CID 55401896
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-sulfamoylfuran-2-carboxylate
CID 55643963
[2-(2,6-diethylanilino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 2596410
[2-(2,6-dichloroanilino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 2596471
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 2596364

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate?
The IUPAC name of [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate (CID 9492559) is [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate.
What is the SMILES notation for [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate?
The canonical SMILES for [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate is Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N(C)CC(=O)NC(C)(C)C)cc1.
What is the InChIKey of [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate?
The InChIKey is CZLZIDAHFMZKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O6S/c1-13-6-8-14(9-7-13)28(25,26)19-10-17(24)27-12-16(23)21(5)11-15(22)20-18(2,3)4/h6-9,19H,10-12H2,1-5H3,(H,20,22).
What are the key properties of [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate?
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate has a molecular weight of 413.50 g/mol, XLogP of 0.19, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 9492559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).