[2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-[[(2R)-butan-2-yl]sulfamoyl]benzoate

C18H27N3O6S — CID 7828203

IUPAC[2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-[[(2R)-butan-2-yl]sulfamoyl]benzoate
SMILESCC[C@@H](C)NS(=O)(=O)c1ccc(C(=O)OCC(=O)NC(=O)NC(C)(C)C)cc1
InChIInChI=1S/C18H27N3O6S/c1-6-12(2)21-28(25,26)14-9-7-13(8-10-14)16(23)27-11-15(22)19-17(24)20-18(3,4)5/h7-10,12,21H,6,11H2,1-5H3,(H2,19,20,22,24)/t12-/m1/s1
InChIKeyVYFKPTBNVQFBGG-GFCCVEGCSA-N
MW413.50 g/mol
LogP1.54
Rot. Bonds7

About [2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-[[(2R)-butan-2-yl]sulfamoyl]benzoate

[2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-[[(2R)-butan-2-yl]sulfamoyl]benzoate (PubChem CID 7828203) has the molecular formula C18H27N3O6S and a molecular weight of 413.50 g/mol. Its IUPAC name is [2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-[[(2R)-butan-2-yl]sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-[[(2R)-butan-2-yl]sulfamoyl]benzoate
PubChem CID7828203
Molecular FormulaC18H27N3O6S
Molecular Weight413.50 g/mol
Exact Mass413.16
IUPAC Name[2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-[[(2R)-butan-2-yl]sulfamoyl]benzoate
SMILESCC[C@@H](C)NS(=O)(=O)c1ccc(C(=O)OCC(=O)NC(=O)NC(C)(C)C)cc1
InChIInChI=1S/C18H27N3O6S/c1-6-12(2)21-28(25,26)14-9-7-13(8-10-14)16(23)27-11-15(22)19-17(24)20-18(3,4)5/h7-10,12,21H,6,11H2,1-5H3,(H2,19,20,22,24)/t12-/m1/s1
InChIKeyVYFKPTBNVQFBGG-GFCCVEGCSA-N
XLogP1.54
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-[[(2R)-butan-2-yl]sulfamoyl]benzoate with MolForge

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Related Compounds

[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-(butan-2-ylsulfamoyl)benzoate
CID 46793607
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 4-[[(2R)-butan-2-yl]sulfamoyl]benzoate
CID 8568379
[2-(2-methylpropylamino)-2-oxoethyl] 4-[[(2R)-butan-2-yl]sulfamoyl]benzoate
CID 7828228
[2-(tert-butylcarbamoylamino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate
CID 55928421
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-[[(2R)-butan-2-yl]sulfamoyl]benzoate
CID 7828201
methyl 4-(butan-2-ylsulfamoyl)benzoate
CID 60681168
[2-(cyclohexylamino)-2-oxoethyl] 4-[[(2S)-butan-2-yl]sulfamoyl]benzoate
CID 7828322
[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 7680181
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 2417901
[2-(5-bromothiophen-2-yl)-2-oxoethyl] 4-(butan-2-ylsulfamoyl)benzoate
CID 42984824
[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 4-[[(2S)-butan-2-yl]sulfamoyl]benzoate
CID 8954841
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-(phenylsulfamoyl)benzoate
CID 2450471

Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-[[(2R)-butan-2-yl]sulfamoyl]benzoate?
The IUPAC name of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-[[(2R)-butan-2-yl]sulfamoyl]benzoate (CID 7828203) is [2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-[[(2R)-butan-2-yl]sulfamoyl]benzoate.
What is the SMILES notation for [2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-[[(2R)-butan-2-yl]sulfamoyl]benzoate?
The canonical SMILES for [2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-[[(2R)-butan-2-yl]sulfamoyl]benzoate is CC[C@@H](C)NS(=O)(=O)c1ccc(C(=O)OCC(=O)NC(=O)NC(C)(C)C)cc1.
What is the InChIKey of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-[[(2R)-butan-2-yl]sulfamoyl]benzoate?
The InChIKey is VYFKPTBNVQFBGG-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H27N3O6S/c1-6-12(2)21-28(25,26)14-9-7-13(8-10-14)16(23)27-11-15(22)19-17(24)20-18(3,4)5/h7-10,12,21H,6,11H2,1-5H3,(H2,19,20,22,24)/t12-/m1/s1.
What are the key properties of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-[[(2R)-butan-2-yl]sulfamoyl]benzoate?
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-[[(2R)-butan-2-yl]sulfamoyl]benzoate has a molecular weight of 413.50 g/mol, XLogP of 1.54, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-[[(2R)-butan-2-yl]sulfamoyl]benzoate is sourced from PubChem (CID 7828203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).