[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(diethylsulfamoyl)benzoate

C17H25N3O6S — CID 2557534

IUPAC[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(diethylsulfamoyl)benzoate
SMILESCCNC(=O)NC(=O)[C@H](C)OC(=O)c1ccc(S(=O)(=O)N(CC)CC)cc1
InChIInChI=1S/C17H25N3O6S/c1-5-18-17(23)19-15(21)12(4)26-16(22)13-8-10-14(11-9-13)27(24,25)20(6-2)7-3/h8-12H,5-7H2,1-4H3,(H2,18,19,21,23)/t12-/m0/s1
InChIKeyNSFBTZWGUURLRZ-LBPRGKRZSA-N
MW399.47 g/mol
LogP1.11
Rot. Bonds8

About [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(diethylsulfamoyl)benzoate

[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(diethylsulfamoyl)benzoate (PubChem CID 2557534) has the molecular formula C17H25N3O6S and a molecular weight of 399.47 g/mol. Its IUPAC name is [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(diethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(diethylsulfamoyl)benzoate
PubChem CID2557534
Molecular FormulaC17H25N3O6S
Molecular Weight399.47 g/mol
Exact Mass399.15
IUPAC Name[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(diethylsulfamoyl)benzoate
SMILESCCNC(=O)NC(=O)[C@H](C)OC(=O)c1ccc(S(=O)(=O)N(CC)CC)cc1
InChIInChI=1S/C17H25N3O6S/c1-5-18-17(23)19-15(21)12(4)26-16(22)13-8-10-14(11-9-13)27(24,25)20(6-2)7-3/h8-12H,5-7H2,1-4H3,(H2,18,19,21,23)/t12-/m0/s1
InChIKeyNSFBTZWGUURLRZ-LBPRGKRZSA-N
XLogP1.11
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(diethylsulfamoyl)benzoate with MolForge

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Related Compounds

[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-(diethylsulfamoyl)benzoate
CID 7784744
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
CID 16514633
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)-4-methylbenzoate
CID 46791176
[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-formylbenzoate
CID 40619590
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-aminobenzoate
CID 60625551
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 16522026
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-(diethylsulfamoyl)benzoate
CID 2557565
[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[ethyl(phenyl)sulfamoyl]benzoate
CID 2579679
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-(diethylsulfamoyl)benzoate
CID 8705344
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-cyanobenzoate
CID 3976033
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2577637
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxybenzoate
CID 15978144

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(diethylsulfamoyl)benzoate?
The IUPAC name of [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(diethylsulfamoyl)benzoate (CID 2557534) is [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(diethylsulfamoyl)benzoate.
What is the SMILES notation for [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(diethylsulfamoyl)benzoate?
The canonical SMILES for [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(diethylsulfamoyl)benzoate is CCNC(=O)NC(=O)[C@H](C)OC(=O)c1ccc(S(=O)(=O)N(CC)CC)cc1.
What is the InChIKey of [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(diethylsulfamoyl)benzoate?
The InChIKey is NSFBTZWGUURLRZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H25N3O6S/c1-5-18-17(23)19-15(21)12(4)26-16(22)13-8-10-14(11-9-13)27(24,25)20(6-2)7-3/h8-12H,5-7H2,1-4H3,(H2,18,19,21,23)/t12-/m0/s1.
What are the key properties of [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(diethylsulfamoyl)benzoate?
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(diethylsulfamoyl)benzoate has a molecular weight of 399.47 g/mol, XLogP of 1.11, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(diethylsulfamoyl)benzoate is sourced from PubChem (CID 2557534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).