[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-(dimethylsulfamoyl)-2-fluorobenzoate

C15H20FN3O6S — CID 7976325

IUPAC[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
SMILESCC(C)[C@H](OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1F)C(=O)NC(N)=O
InChIInChI=1S/C15H20FN3O6S/c1-8(2)12(13(20)18-15(17)22)25-14(21)10-7-9(5-6-11(10)16)26(23,24)19(3)4/h5-8,12H,1-4H3,(H3,17,18,20,22)/t12-/m0/s1
InChIKeyPMRKWCOAOAETEB-LBPRGKRZSA-N
MW389.41 g/mol
LogP0.45
Rot. Bonds6

About [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-(dimethylsulfamoyl)-2-fluorobenzoate

[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-(dimethylsulfamoyl)-2-fluorobenzoate (PubChem CID 7976325) has the molecular formula C15H20FN3O6S and a molecular weight of 389.41 g/mol. Its IUPAC name is [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-(dimethylsulfamoyl)-2-fluorobenzoate.

Molecular Properties

Compound Name[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
PubChem CID7976325
Molecular FormulaC15H20FN3O6S
Molecular Weight389.41 g/mol
Exact Mass389.11
IUPAC Name[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
SMILESCC(C)[C@H](OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1F)C(=O)NC(N)=O
InChIInChI=1S/C15H20FN3O6S/c1-8(2)12(13(20)18-15(17)22)25-14(21)10-7-9(5-6-11(10)16)26(23,24)19(3)4/h5-8,12H,1-4H3,(H3,17,18,20,22)/t12-/m0/s1
InChIKeyPMRKWCOAOAETEB-LBPRGKRZSA-N
XLogP0.45
TPSA135.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-(dimethylsulfamoyl)-2-fluorobenzoate with MolForge

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Related Compounds

[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 8600741
[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 8988575
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976204
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2,4-dichloro-5-fluorobenzoate
CID 8651413
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2,4-dichlorobenzoate
CID 7873069
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
CID 2639860
2-oxopropyl 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976393
[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976265
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(methanesulfonamido)benzoate
CID 7740648
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976213
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976289
cyanomethyl 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976390

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-(dimethylsulfamoyl)-2-fluorobenzoate?
The IUPAC name of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-(dimethylsulfamoyl)-2-fluorobenzoate (CID 7976325) is [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-(dimethylsulfamoyl)-2-fluorobenzoate.
What is the SMILES notation for [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-(dimethylsulfamoyl)-2-fluorobenzoate?
The canonical SMILES for [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-(dimethylsulfamoyl)-2-fluorobenzoate is CC(C)[C@H](OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1F)C(=O)NC(N)=O.
What is the InChIKey of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-(dimethylsulfamoyl)-2-fluorobenzoate?
The InChIKey is PMRKWCOAOAETEB-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H20FN3O6S/c1-8(2)12(13(20)18-15(17)22)25-14(21)10-7-9(5-6-11(10)16)26(23,24)19(3)4/h5-8,12H,1-4H3,(H3,17,18,20,22)/t12-/m0/s1.
What are the key properties of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-(dimethylsulfamoyl)-2-fluorobenzoate?
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-(dimethylsulfamoyl)-2-fluorobenzoate has a molecular weight of 389.41 g/mol, XLogP of 0.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-(dimethylsulfamoyl)-2-fluorobenzoate is sourced from PubChem (CID 7976325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).