methyl 2-(2-tert-butylsulfonylethylamino)-2-phenylacetate

C15H23NO4S — CID 106723580

IUPACmethyl 2-(2-tert-butylsulfonylethylamino)-2-phenylacetate
SMILESCOC(=O)C(NCCS(=O)(=O)C(C)(C)C)c1ccccc1
InChIInChI=1S/C15H23NO4S/c1-15(2,3)21(18,19)11-10-16-13(14(17)20-4)12-8-6-5-7-9-12/h5-9,13,16H,10-11H2,1-4H3
InChIKeyQATIJNXTXLCENN-UHFFFAOYSA-N
MW313.42 g/mol
LogP1.70
Rot. Bonds6

About methyl 2-(2-tert-butylsulfonylethylamino)-2-phenylacetate

methyl 2-(2-tert-butylsulfonylethylamino)-2-phenylacetate (PubChem CID 106723580) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is methyl 2-(2-tert-butylsulfonylethylamino)-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-(2-tert-butylsulfonylethylamino)-2-phenylacetate
PubChem CID106723580
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC Namemethyl 2-(2-tert-butylsulfonylethylamino)-2-phenylacetate
SMILESCOC(=O)C(NCCS(=O)(=O)C(C)(C)C)c1ccccc1
InChIInChI=1S/C15H23NO4S/c1-15(2,3)21(18,19)11-10-16-13(14(17)20-4)12-8-6-5-7-9-12/h5-9,13,16H,10-11H2,1-4H3
InChIKeyQATIJNXTXLCENN-UHFFFAOYSA-N
XLogP1.70
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[2-(tert-butylamino)ethylamino]-2-phenylacetate
CID 107445566
methyl 2-[(3-cyano-3-methylbutyl)amino]-2-phenylacetate
CID 65248418
methyl (2S)-2-[(3-oxo-3-phenylpropyl)amino]-2-phenylacetate
CID 11770950
methyl 2-phenyl-2-(2,2,2-trifluoroethylamino)acetate
CID 60997518
methyl 2-(2-cyclohexylethylamino)-2-phenylacetate
CID 78993355
methyl 2-(3-ethoxypropylamino)-2-phenylacetate
CID 60647695
methyl 2-(4-methylsulfanylbutylamino)-2-phenylacetate
CID 103087976
methyl 2-(benzylamino)-2-phenylacetate;hydrochloride
CID 12677532
methyl 2-[2-(3-methylbutoxy)ethylamino]-2-phenylacetate
CID 62109331
(2S)-2-(tert-butylsulfonylamino)-2-phenylacetic acid
CID 104897086
3-[(2-methoxy-2-oxo-1-phenylethyl)amino]-2-methylpropanoic acid
CID 62110684
methyl 2-phenyl-2-(prop-2-enylamino)acetate
CID 21300031

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-tert-butylsulfonylethylamino)-2-phenylacetate?
The IUPAC name of methyl 2-(2-tert-butylsulfonylethylamino)-2-phenylacetate (CID 106723580) is methyl 2-(2-tert-butylsulfonylethylamino)-2-phenylacetate.
What is the SMILES notation for methyl 2-(2-tert-butylsulfonylethylamino)-2-phenylacetate?
The canonical SMILES for methyl 2-(2-tert-butylsulfonylethylamino)-2-phenylacetate is COC(=O)C(NCCS(=O)(=O)C(C)(C)C)c1ccccc1.
What is the InChIKey of methyl 2-(2-tert-butylsulfonylethylamino)-2-phenylacetate?
The InChIKey is QATIJNXTXLCENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-15(2,3)21(18,19)11-10-16-13(14(17)20-4)12-8-6-5-7-9-12/h5-9,13,16H,10-11H2,1-4H3.
What are the key properties of methyl 2-(2-tert-butylsulfonylethylamino)-2-phenylacetate?
methyl 2-(2-tert-butylsulfonylethylamino)-2-phenylacetate has a molecular weight of 313.42 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-tert-butylsulfonylethylamino)-2-phenylacetate is sourced from PubChem (CID 106723580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).