ethyl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

C22H27NO7S — CID 23034145

IUPACethyl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCCOC(=O)C(NC(=O)OC(C)(C)C)c1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H27NO7S/c1-6-28-20(24)19(23-21(25)29-22(3,4)5)16-9-11-17(12-10-16)30-31(26,27)18-13-7-15(2)8-14-18/h7-14,19H,6H2,1-5H3,(H,23,25)
InChIKeyGRPNUXDBJQUMHA-UHFFFAOYSA-N
MW449.53 g/mol
LogP3.89
Rot. Bonds7

About ethyl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

ethyl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (PubChem CID 23034145) has the molecular formula C22H27NO7S and a molecular weight of 449.53 g/mol. Its IUPAC name is ethyl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
PubChem CID23034145
Molecular FormulaC22H27NO7S
Molecular Weight449.53 g/mol
Exact Mass449.15
IUPAC Nameethyl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCCOC(=O)C(NC(=O)OC(C)(C)C)c1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H27NO7S/c1-6-28-20(24)19(23-21(25)29-22(3,4)5)16-9-11-17(12-10-16)30-31(26,27)18-13-7-15(2)8-14-18/h7-14,19H,6H2,1-5H3,(H,23,25)
InChIKeyGRPNUXDBJQUMHA-UHFFFAOYSA-N
XLogP3.89
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-(4-methylphenyl)sulfonyloxyphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 23034284
[4-[2-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] 4-methylbenzenesulfonate
CID 23034069
[4-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethoxymethyl]phenyl] 4-methylbenzenesulfonate
CID 87296759
methyl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-(phenylmethoxycarbonylamino)acetate
CID 23034566
ditert-butyl 2-(aminomethyl)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]butanedioate
CID 87297723
tert-butyl 2-[4-(4-methylphenyl)sulfonyloxyphenoxy]acetate
CID 142641584
(4-methylphenyl)sulfonyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 138114183
propan-2-yl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-(phenylmethoxycarbonylamino)acetate
CID 23034510
ditert-butyl 2-amino-3-[4-(4-methylphenyl)sulfonyloxyphenyl]pentanedioate
CID 87297835
tert-butyl N-[[(2S)-2-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]carbamate
CID 100651422
tert-butyl 3-(benzylamino)-2-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 87298249
2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl 4-methylbenzenesulfonate
CID 23245179

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The IUPAC name of ethyl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (CID 23034145) is ethyl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.
What is the SMILES notation for ethyl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The canonical SMILES for ethyl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is CCOC(=O)C(NC(=O)OC(C)(C)C)c1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of ethyl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The InChIKey is GRPNUXDBJQUMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO7S/c1-6-28-20(24)19(23-21(25)29-22(3,4)5)16-9-11-17(12-10-16)30-31(26,27)18-13-7-15(2)8-14-18/h7-14,19H,6H2,1-5H3,(H,23,25).
What are the key properties of ethyl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
ethyl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate has a molecular weight of 449.53 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is sourced from PubChem (CID 23034145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).