tert-butyl (2R)-2-(cyanomethylsulfonylamino)-2-phenylacetate

C14H18N2O4S — CID 115539478

IUPACtert-butyl (2R)-2-(cyanomethylsulfonylamino)-2-phenylacetate
SMILESCC(C)(C)OC(=O)[C@H](NS(=O)(=O)CC#N)c1ccccc1
InChIInChI=1S/C14H18N2O4S/c1-14(2,3)20-13(17)12(11-7-5-4-6-8-11)16-21(18,19)10-9-15/h4-8,12,16H,10H2,1-3H3/t12-/m1/s1
InChIKeyCLAJDVUWOGZGEX-GFCCVEGCSA-N
MW310.38 g/mol
LogP1.51
Rot. Bonds5

About tert-butyl (2R)-2-(cyanomethylsulfonylamino)-2-phenylacetate

tert-butyl (2R)-2-(cyanomethylsulfonylamino)-2-phenylacetate (PubChem CID 115539478) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is tert-butyl (2R)-2-(cyanomethylsulfonylamino)-2-phenylacetate.

Molecular Properties

Compound Nametert-butyl (2R)-2-(cyanomethylsulfonylamino)-2-phenylacetate
PubChem CID115539478
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Nametert-butyl (2R)-2-(cyanomethylsulfonylamino)-2-phenylacetate
SMILESCC(C)(C)OC(=O)[C@H](NS(=O)(=O)CC#N)c1ccccc1
InChIInChI=1S/C14H18N2O4S/c1-14(2,3)20-13(17)12(11-7-5-4-6-8-11)16-21(18,19)10-9-15/h4-8,12,16H,10H2,1-3H3/t12-/m1/s1
InChIKeyCLAJDVUWOGZGEX-GFCCVEGCSA-N
XLogP1.51
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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tert-butyl (2R)-2-(but-3-enoylamino)-2-phenylacetate
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CID 162021419
tert-butyl (2R)-2-(3-methylbut-2-enoylamino)-2-phenylacetate
CID 80997776
3-[3-[1-(cyanomethylsulfonylamino)ethyl]phenyl]prop-2-enoic acid
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methyl 2-[(3-cyano-3-methylbutyl)amino]-2-phenylacetate
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tert-butyl 3-chloro-3-oxo-2-phenylpropanoate
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(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylbutanoic acid
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-(cyanomethylsulfonylamino)-2-phenylacetate?
The IUPAC name of tert-butyl (2R)-2-(cyanomethylsulfonylamino)-2-phenylacetate (CID 115539478) is tert-butyl (2R)-2-(cyanomethylsulfonylamino)-2-phenylacetate.
What is the SMILES notation for tert-butyl (2R)-2-(cyanomethylsulfonylamino)-2-phenylacetate?
The canonical SMILES for tert-butyl (2R)-2-(cyanomethylsulfonylamino)-2-phenylacetate is CC(C)(C)OC(=O)[C@H](NS(=O)(=O)CC#N)c1ccccc1.
What is the InChIKey of tert-butyl (2R)-2-(cyanomethylsulfonylamino)-2-phenylacetate?
The InChIKey is CLAJDVUWOGZGEX-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-14(2,3)20-13(17)12(11-7-5-4-6-8-11)16-21(18,19)10-9-15/h4-8,12,16H,10H2,1-3H3/t12-/m1/s1.
What are the key properties of tert-butyl (2R)-2-(cyanomethylsulfonylamino)-2-phenylacetate?
tert-butyl (2R)-2-(cyanomethylsulfonylamino)-2-phenylacetate has a molecular weight of 310.38 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-(cyanomethylsulfonylamino)-2-phenylacetate is sourced from PubChem (CID 115539478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).