[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 3-(methylsulfonylmethyl)benzoate

C20H22N2O6S — CID 8836939

IUPAC[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 3-(methylsulfonylmethyl)benzoate
SMILESCCNC(=O)NC(=O)[C@@H](OC(=O)c1cccc(CS(C)(=O)=O)c1)c1ccccc1
InChIInChI=1S/C20H22N2O6S/c1-3-21-20(25)22-18(23)17(15-9-5-4-6-10-15)28-19(24)16-11-7-8-14(12-16)13-29(2,26)27/h4-12,17H,3,13H2,1-2H3,(H2,21,22,23,25)/t17-/m0/s1
InChIKeyWNMOZUFODRUPON-KRWDZBQOSA-N
MW418.47 g/mol
LogP1.98
Rot. Bonds7

About [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 3-(methylsulfonylmethyl)benzoate

[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 3-(methylsulfonylmethyl)benzoate (PubChem CID 8836939) has the molecular formula C20H22N2O6S and a molecular weight of 418.47 g/mol. Its IUPAC name is [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 3-(methylsulfonylmethyl)benzoate.

Molecular Properties

Compound Name[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 3-(methylsulfonylmethyl)benzoate
PubChem CID8836939
Molecular FormulaC20H22N2O6S
Molecular Weight418.47 g/mol
Exact Mass418.12
IUPAC Name[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 3-(methylsulfonylmethyl)benzoate
SMILESCCNC(=O)NC(=O)[C@@H](OC(=O)c1cccc(CS(C)(=O)=O)c1)c1ccccc1
InChIInChI=1S/C20H22N2O6S/c1-3-21-20(25)22-18(23)17(15-9-5-4-6-10-15)28-19(24)16-11-7-8-14(12-16)13-29(2,26)27/h4-12,17H,3,13H2,1-2H3,(H2,21,22,23,25)/t17-/m0/s1
InChIKeyWNMOZUFODRUPON-KRWDZBQOSA-N
XLogP1.98
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 3-(methylsulfonylmethyl)benzoate with MolForge

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Related Compounds

[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 3-(trifluoromethyl)benzoate
CID 7838955
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 3,4-dimethylbenzoate
CID 8708894
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 3-nitrobenzoate
CID 7775203
[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 4-aminobenzoate
CID 7781331
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010623
[2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 3-hydroxy-4-methylbenzoate
CID 55460171
[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7841845
[2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 4-(dimethylsulfamoyl)benzoate
CID 55316693
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 4-methoxybenzoate
CID 7862107
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-(methoxymethyl)benzoate
CID 9065111
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-phenylacetate
CID 7875023
[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] naphthalene-1-carboxylate
CID 7785331

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 3-(methylsulfonylmethyl)benzoate?
The IUPAC name of [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 3-(methylsulfonylmethyl)benzoate (CID 8836939) is [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 3-(methylsulfonylmethyl)benzoate.
What is the SMILES notation for [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 3-(methylsulfonylmethyl)benzoate?
The canonical SMILES for [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 3-(methylsulfonylmethyl)benzoate is CCNC(=O)NC(=O)[C@@H](OC(=O)c1cccc(CS(C)(=O)=O)c1)c1ccccc1.
What is the InChIKey of [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 3-(methylsulfonylmethyl)benzoate?
The InChIKey is WNMOZUFODRUPON-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H22N2O6S/c1-3-21-20(25)22-18(23)17(15-9-5-4-6-10-15)28-19(24)16-11-7-8-14(12-16)13-29(2,26)27/h4-12,17H,3,13H2,1-2H3,(H2,21,22,23,25)/t17-/m0/s1.
What are the key properties of [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 3-(methylsulfonylmethyl)benzoate?
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 3-(methylsulfonylmethyl)benzoate has a molecular weight of 418.47 g/mol, XLogP of 1.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 3-(methylsulfonylmethyl)benzoate is sourced from PubChem (CID 8836939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).