[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate

C17H22N2O5S — CID 7849389

IUPAC[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
SMILESCc1ccc(S(C)(=O)=O)cc1C(=O)OCC(=O)N[C@](C)(C#N)C(C)C
InChIInChI=1S/C17H22N2O5S/c1-11(2)17(4,10-18)19-15(20)9-24-16(21)14-8-13(25(5,22)23)7-6-12(14)3/h6-8,11H,9H2,1-5H3,(H,19,20)/t17-/m1/s1
InChIKeyKNALELGDENVGRH-QGZVFWFLSA-N
MW366.44 g/mol
LogP1.61
Rot. Bonds6

About [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate

[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate (PubChem CID 7849389) has the molecular formula C17H22N2O5S and a molecular weight of 366.44 g/mol. Its IUPAC name is [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
PubChem CID7849389
Molecular FormulaC17H22N2O5S
Molecular Weight366.44 g/mol
Exact Mass366.12
IUPAC Name[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
SMILESCc1ccc(S(C)(=O)=O)cc1C(=O)OCC(=O)N[C@](C)(C#N)C(C)C
InChIInChI=1S/C17H22N2O5S/c1-11(2)17(4,10-18)19-15(20)9-24-16(21)14-8-13(25(5,22)23)7-6-12(14)3/h6-8,11H,9H2,1-5H3,(H,19,20)/t17-/m1/s1
InChIKeyKNALELGDENVGRH-QGZVFWFLSA-N
XLogP1.61
TPSA113.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate with MolForge

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Related Compounds

[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 2651143
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 2651144
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-chloro-5-(methylsulfamoyl)benzoate
CID 7974952
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 7567821
cyanomethyl 2-methyl-5-methylsulfonylbenzoate
CID 7849718
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-fluorobenzoate
CID 2651017
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-methylbenzoate
CID 2651054
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 2651247
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 7752902
[2-(4-acetamidoanilino)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7849964
[2-(tert-butylamino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2502676
[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate
CID 6915517

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate?
The IUPAC name of [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate (CID 7849389) is [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate.
What is the SMILES notation for [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate?
The canonical SMILES for [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate is Cc1ccc(S(C)(=O)=O)cc1C(=O)OCC(=O)N[C@](C)(C#N)C(C)C.
What is the InChIKey of [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate?
The InChIKey is KNALELGDENVGRH-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H22N2O5S/c1-11(2)17(4,10-18)19-15(20)9-24-16(21)14-8-13(25(5,22)23)7-6-12(14)3/h6-8,11H,9H2,1-5H3,(H,19,20)/t17-/m1/s1.
What are the key properties of [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate?
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate has a molecular weight of 366.44 g/mol, XLogP of 1.61, 6 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] 2-methyl-5-methylsulfonylbenzoate is sourced from PubChem (CID 7849389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).