[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate

C17H24ClN3O6S — CID 55417251

IUPAC[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
SMILESCC(OC(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1)C(=O)NC(=O)NC(C)(C)C
InChIInChI=1S/C17H24ClN3O6S/c1-11(15(23)19-16(24)20-17(2,3)4)27-14(22)10-21(5)28(25,26)13-8-6-12(18)7-9-13/h6-9,11H,10H2,1-5H3,(H2,19,20,23,24)
InChIKeyPMFASARABDQFBX-UHFFFAOYSA-N
MW433.91 g/mol
LogP1.52
Rot. Bonds6

About [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate

[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate (PubChem CID 55417251) has the molecular formula C17H24ClN3O6S and a molecular weight of 433.91 g/mol. Its IUPAC name is [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate.

Molecular Properties

Compound Name[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
PubChem CID55417251
Molecular FormulaC17H24ClN3O6S
Molecular Weight433.91 g/mol
Exact Mass433.11
IUPAC Name[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
SMILESCC(OC(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1)C(=O)NC(=O)NC(C)(C)C
InChIInChI=1S/C17H24ClN3O6S/c1-11(15(23)19-16(24)20-17(2,3)4)27-14(22)10-21(5)28(25,26)13-8-6-12(18)7-9-13/h6-9,11H,10H2,1-5H3,(H2,19,20,23,24)
InChIKeyPMFASARABDQFBX-UHFFFAOYSA-N
XLogP1.52
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.91
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
CID 8949896
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CID 51437130
[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 8988575
[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
CID 9455488
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 51438927
[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 8635365
4-chloro-N-(3,3-dimethyl-2-oxobutyl)-N-methylbenzenesulfonamide
CID 171725644
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 8577775
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-propan-2-ylacetamide
CID 7370786
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 40647565
N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanamide
CID 132945743
[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-(methylsulfamoyl)benzoate
CID 8988481

Frequently Asked Questions

What is the IUPAC name of [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate?
The IUPAC name of [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate (CID 55417251) is [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate.
What is the SMILES notation for [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate?
The canonical SMILES for [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate is CC(OC(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1)C(=O)NC(=O)NC(C)(C)C.
What is the InChIKey of [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate?
The InChIKey is PMFASARABDQFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3O6S/c1-11(15(23)19-16(24)20-17(2,3)4)27-14(22)10-21(5)28(25,26)13-8-6-12(18)7-9-13/h6-9,11H,10H2,1-5H3,(H2,19,20,23,24).
What are the key properties of [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate?
[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate has a molecular weight of 433.91 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate is sourced from PubChem (CID 55417251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).