[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-fluorobenzoate

C17H24FN3O6S — CID 8988575

IUPAC[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
SMILESC[C@@H](OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1F)C(=O)NC(=O)NC(C)(C)C
InChIInChI=1S/C17H24FN3O6S/c1-10(14(22)19-16(24)20-17(2,3)4)27-15(23)12-9-11(7-8-13(12)18)28(25,26)21(5)6/h7-10H,1-6H3,(H2,19,20,22,24)/t10-/m1/s1
InChIKeyJVZAXYHXXWYIMJ-SNVBAGLBSA-N
MW417.46 g/mol
LogP1.25
Rot. Bonds5

About [(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-fluorobenzoate

[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-fluorobenzoate (PubChem CID 8988575) has the molecular formula C17H24FN3O6S and a molecular weight of 417.46 g/mol. Its IUPAC name is [(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-fluorobenzoate.

Molecular Properties

Compound Name[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
PubChem CID8988575
Molecular FormulaC17H24FN3O6S
Molecular Weight417.46 g/mol
Exact Mass417.14
IUPAC Name[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
SMILESC[C@@H](OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1F)C(=O)NC(=O)NC(C)(C)C
InChIInChI=1S/C17H24FN3O6S/c1-10(14(22)19-16(24)20-17(2,3)4)27-15(23)12-9-11(7-8-13(12)18)28(25,26)21(5)6/h7-10H,1-6H3,(H2,19,20,22,24)/t10-/m1/s1
InChIKeyJVZAXYHXXWYIMJ-SNVBAGLBSA-N
XLogP1.25
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-fluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 8600741
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976204
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976325
[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-(methylsulfamoyl)benzoate
CID 8988481
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976289
[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 55423845
[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate
CID 8958755
[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
CID 55417251
[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate
CID 55422267
[(2S)-1-oxo-1-(propylamino)propan-2-yl] 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 8957998
[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976265
[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 41197894

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-fluorobenzoate?
The IUPAC name of [(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-fluorobenzoate (CID 8988575) is [(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-fluorobenzoate.
What is the SMILES notation for [(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-fluorobenzoate?
The canonical SMILES for [(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-fluorobenzoate is C[C@@H](OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1F)C(=O)NC(=O)NC(C)(C)C.
What is the InChIKey of [(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-fluorobenzoate?
The InChIKey is JVZAXYHXXWYIMJ-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H24FN3O6S/c1-10(14(22)19-16(24)20-17(2,3)4)27-15(23)12-9-11(7-8-13(12)18)28(25,26)21(5)6/h7-10H,1-6H3,(H2,19,20,22,24)/t10-/m1/s1.
What are the key properties of [(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-fluorobenzoate?
[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-fluorobenzoate has a molecular weight of 417.46 g/mol, XLogP of 1.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-fluorobenzoate is sourced from PubChem (CID 8988575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).