[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate

C17H23N3O5S — CID 7960646

IUPAC[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
SMILESCC(C)[C@@](C)(C#N)NC(=O)COC(=O)c1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C17H23N3O5S/c1-12(2)17(3,11-18)19-15(21)10-25-16(22)13-7-6-8-14(9-13)26(23,24)20(4)5/h6-9,12H,10H2,1-5H3,(H,19,21)/t17-/m1/s1
InChIKeySXARJXUXTMZDTE-QGZVFWFLSA-N
MW381.45 g/mol
LogP1.15
Rot. Bonds7

About [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate

[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate (PubChem CID 7960646) has the molecular formula C17H23N3O5S and a molecular weight of 381.45 g/mol. Its IUPAC name is [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
PubChem CID7960646
Molecular FormulaC17H23N3O5S
Molecular Weight381.45 g/mol
Exact Mass381.14
IUPAC Name[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
SMILESCC(C)[C@@](C)(C#N)NC(=O)COC(=O)c1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C17H23N3O5S/c1-12(2)17(3,11-18)19-15(21)10-25-16(22)13-7-6-8-14(9-13)26(23,24)20(4)5/h6-9,12H,10H2,1-5H3,(H,19,21)/t17-/m1/s1
InChIKeySXARJXUXTMZDTE-QGZVFWFLSA-N
XLogP1.15
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate with MolForge

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Related Compounds

[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 2651140
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 7981420
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-acetamidobenzoate
CID 2651285
[2-(3-cyanoanilino)-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 7666980
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 7960640
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-tert-butylbenzoate
CID 2650971
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-methylbenzoate
CID 2651054
[2-(benzhydrylamino)-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 23965276
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 7752902
[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 7960790
[2-(tert-butylamino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2577529
[2-(methylamino)-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 7753650

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate?
The IUPAC name of [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate (CID 7960646) is [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate?
The canonical SMILES for [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate is CC(C)[C@@](C)(C#N)NC(=O)COC(=O)c1cccc(S(=O)(=O)N(C)C)c1.
What is the InChIKey of [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate?
The InChIKey is SXARJXUXTMZDTE-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H23N3O5S/c1-12(2)17(3,11-18)19-15(21)10-25-16(22)13-7-6-8-14(9-13)26(23,24)20(4)5/h6-9,12H,10H2,1-5H3,(H,19,21)/t17-/m1/s1.
What are the key properties of [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate?
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate has a molecular weight of 381.45 g/mol, XLogP of 1.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 7960646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).