4-O-tert-butyl 1-O-[(1S,2S)-1-phenoxy-1-thiophen-2-ylpropan-2-yl] (2R)-2-methylbutanedioate

C22H28O5S — CID 158065341

IUPAC4-O-tert-butyl 1-O-[(1S,2S)-1-phenoxy-1-thiophen-2-ylpropan-2-yl] (2R)-2-methylbutanedioate
SMILESC[C@H](CC(=O)OC(C)(C)C)C(=O)O[C@@H](C)[C@H](Oc1ccccc1)c1cccs1
InChIInChI=1S/C22H28O5S/c1-15(14-19(23)27-22(3,4)5)21(24)25-16(2)20(18-12-9-13-28-18)26-17-10-7-6-8-11-17/h6-13,15-16,20H,14H2,1-5H3/t15-,16+,20+/m1/s1
InChIKeyFLDPYFDHJYENOG-GUXCAODWSA-N
MW404.53 g/mol
LogP5.17
Rot. Bonds8

About 4-O-tert-butyl 1-O-[(1S,2S)-1-phenoxy-1-thiophen-2-ylpropan-2-yl] (2R)-2-methylbutanedioate

4-O-tert-butyl 1-O-[(1S,2S)-1-phenoxy-1-thiophen-2-ylpropan-2-yl] (2R)-2-methylbutanedioate (PubChem CID 158065341) has the molecular formula C22H28O5S and a molecular weight of 404.53 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-[(1S,2S)-1-phenoxy-1-thiophen-2-ylpropan-2-yl] (2R)-2-methylbutanedioate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-[(1S,2S)-1-phenoxy-1-thiophen-2-ylpropan-2-yl] (2R)-2-methylbutanedioate
PubChem CID158065341
Molecular FormulaC22H28O5S
Molecular Weight404.53 g/mol
Exact Mass404.17
IUPAC Name4-O-tert-butyl 1-O-[(1S,2S)-1-phenoxy-1-thiophen-2-ylpropan-2-yl] (2R)-2-methylbutanedioate
SMILESC[C@H](CC(=O)OC(C)(C)C)C(=O)O[C@@H](C)[C@H](Oc1ccccc1)c1cccs1
InChIInChI=1S/C22H28O5S/c1-15(14-19(23)27-22(3,4)5)21(24)25-16(2)20(18-12-9-13-28-18)26-17-10-7-6-8-11-17/h6-13,15-16,20H,14H2,1-5H3/t15-,16+,20+/m1/s1
InChIKeyFLDPYFDHJYENOG-GUXCAODWSA-N
XLogP5.17
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.53
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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4-O-tert-butyl 1-O-[(2S,3R)-2-phenoxypentan-3-yl] (2R)-2-methylbutanedioate
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4-O-tert-butyl 1-O-[(1R,2S)-1-cyclohexyl-1-phenoxypropan-2-yl] (2R)-2-methylbutanedioate
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4-O-tert-butyl 1-O-[(2S,3S)-4-methyl-3-phenylpentan-2-yl] (2R)-2-methylbutanedioate
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4-O-tert-butyl 1-O-[(2S,3R)-3-(3-fluorophenoxy)butan-2-yl] (2R)-2-methylbutanedioate
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4-O-tert-butyl 1-O-[(2S,3S)-3-(3-chlorophenoxy)-4-methylpentan-2-yl] (2R)-2-methylbutanedioate
CID 161303169
1-O-[(2S)-1,1-bis(2-methoxyphenyl)propan-2-yl] 4-O-tert-butyl (2R)-2-methylbutanedioate
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4-O-tert-butyl 1-O-[(2S,3R)-2-(4-methoxyphenoxy)-4-methylpentan-3-yl] (2R)-2-methylbutanedioate
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Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-[(1S,2S)-1-phenoxy-1-thiophen-2-ylpropan-2-yl] (2R)-2-methylbutanedioate?
The IUPAC name of 4-O-tert-butyl 1-O-[(1S,2S)-1-phenoxy-1-thiophen-2-ylpropan-2-yl] (2R)-2-methylbutanedioate (CID 158065341) is 4-O-tert-butyl 1-O-[(1S,2S)-1-phenoxy-1-thiophen-2-ylpropan-2-yl] (2R)-2-methylbutanedioate.
What is the SMILES notation for 4-O-tert-butyl 1-O-[(1S,2S)-1-phenoxy-1-thiophen-2-ylpropan-2-yl] (2R)-2-methylbutanedioate?
The canonical SMILES for 4-O-tert-butyl 1-O-[(1S,2S)-1-phenoxy-1-thiophen-2-ylpropan-2-yl] (2R)-2-methylbutanedioate is C[C@H](CC(=O)OC(C)(C)C)C(=O)O[C@@H](C)[C@H](Oc1ccccc1)c1cccs1.
What is the InChIKey of 4-O-tert-butyl 1-O-[(1S,2S)-1-phenoxy-1-thiophen-2-ylpropan-2-yl] (2R)-2-methylbutanedioate?
The InChIKey is FLDPYFDHJYENOG-GUXCAODWSA-N. The full InChI is InChI=1S/C22H28O5S/c1-15(14-19(23)27-22(3,4)5)21(24)25-16(2)20(18-12-9-13-28-18)26-17-10-7-6-8-11-17/h6-13,15-16,20H,14H2,1-5H3/t15-,16+,20+/m1/s1.
What are the key properties of 4-O-tert-butyl 1-O-[(1S,2S)-1-phenoxy-1-thiophen-2-ylpropan-2-yl] (2R)-2-methylbutanedioate?
4-O-tert-butyl 1-O-[(1S,2S)-1-phenoxy-1-thiophen-2-ylpropan-2-yl] (2R)-2-methylbutanedioate has a molecular weight of 404.53 g/mol, XLogP of 5.17, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-[(1S,2S)-1-phenoxy-1-thiophen-2-ylpropan-2-yl] (2R)-2-methylbutanedioate is sourced from PubChem (CID 158065341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).