[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate

C22H27N3O6S — CID 2609316

IUPAC[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate
SMILESCCNC(=O)NC(=O)[C@H](C)OC(=O)c1ccc(C)c(S(=O)(=O)N(CC)c2ccccc2)c1
InChIInChI=1S/C22H27N3O6S/c1-5-23-22(28)24-20(26)16(4)31-21(27)17-13-12-15(3)19(14-17)32(29,30)25(6-2)18-10-8-7-9-11-18/h7-14,16H,5-6H2,1-4H3,(H2,23,24,26,28)/t16-/m0/s1
InChIKeyWJJPCVPBUFTCMN-INIZCTEOSA-N
MW461.54 g/mol
LogP2.60
Rot. Bonds8

About [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate

[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate (PubChem CID 2609316) has the molecular formula C22H27N3O6S and a molecular weight of 461.54 g/mol. Its IUPAC name is [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate.

Molecular Properties

Compound Name[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate
PubChem CID2609316
Molecular FormulaC22H27N3O6S
Molecular Weight461.54 g/mol
Exact Mass461.16
IUPAC Name[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate
SMILESCCNC(=O)NC(=O)[C@H](C)OC(=O)c1ccc(C)c(S(=O)(=O)N(CC)c2ccccc2)c1
InChIInChI=1S/C22H27N3O6S/c1-5-23-22(28)24-20(26)16(4)31-21(27)17-13-12-15(3)19(14-17)32(29,30)25(6-2)18-10-8-7-9-11-18/h7-14,16H,5-6H2,1-4H3,(H2,23,24,26,28)/t16-/m0/s1
InChIKeyWJJPCVPBUFTCMN-INIZCTEOSA-N
XLogP2.60
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)-4-methylbenzoate
CID 46791176
[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[ethyl(phenyl)sulfamoyl]benzoate
CID 2579679
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate
CID 2404618
[(1S)-1-cyanoethyl] 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate
CID 2609331
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2577637
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 5012699
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate
CID 2609248
3-[ethyl(phenyl)sulfamoyl]-4-methyl-N-propylbenzamide
CID 18104844
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 3919697
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(diethylsulfamoyl)benzoate
CID 2557534
[2-oxo-2-(2-phenylethylamino)ethyl] 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate
CID 2715153
[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 2562979

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate?
The IUPAC name of [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate (CID 2609316) is [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate.
What is the SMILES notation for [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate?
The canonical SMILES for [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate is CCNC(=O)NC(=O)[C@H](C)OC(=O)c1ccc(C)c(S(=O)(=O)N(CC)c2ccccc2)c1.
What is the InChIKey of [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate?
The InChIKey is WJJPCVPBUFTCMN-INIZCTEOSA-N. The full InChI is InChI=1S/C22H27N3O6S/c1-5-23-22(28)24-20(26)16(4)31-21(27)17-13-12-15(3)19(14-17)32(29,30)25(6-2)18-10-8-7-9-11-18/h7-14,16H,5-6H2,1-4H3,(H2,23,24,26,28)/t16-/m0/s1.
What are the key properties of [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate?
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate has a molecular weight of 461.54 g/mol, XLogP of 2.60, 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] 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate is sourced from PubChem (CID 2609316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).