2-thiophen-2-ylethyl 4-amino-3-hydroxy-3-methylbutanoate

C11H17NO3S — CID 66000795

IUPAC2-thiophen-2-ylethyl 4-amino-3-hydroxy-3-methylbutanoate
SMILESCC(O)(CN)CC(=O)OCCc1cccs1
InChIInChI=1S/C11H17NO3S/c1-11(14,8-12)7-10(13)15-5-4-9-3-2-6-16-9/h2-3,6,14H,4-5,7-8,12H2,1H3
InChIKeyIGLHWIADONFFRR-UHFFFAOYSA-N
MW243.33 g/mol
LogP0.93
Rot. Bonds6

About 2-thiophen-2-ylethyl 4-amino-3-hydroxy-3-methylbutanoate

2-thiophen-2-ylethyl 4-amino-3-hydroxy-3-methylbutanoate (PubChem CID 66000795) has the molecular formula C11H17NO3S and a molecular weight of 243.33 g/mol. Its IUPAC name is 2-thiophen-2-ylethyl 4-amino-3-hydroxy-3-methylbutanoate.

Molecular Properties

Compound Name2-thiophen-2-ylethyl 4-amino-3-hydroxy-3-methylbutanoate
PubChem CID66000795
Molecular FormulaC11H17NO3S
Molecular Weight243.33 g/mol
Exact Mass243.09
IUPAC Name2-thiophen-2-ylethyl 4-amino-3-hydroxy-3-methylbutanoate
SMILESCC(O)(CN)CC(=O)OCCc1cccs1
InChIInChI=1S/C11H17NO3S/c1-11(14,8-12)7-10(13)15-5-4-9-3-2-6-16-9/h2-3,6,14H,4-5,7-8,12H2,1H3
InChIKeyIGLHWIADONFFRR-UHFFFAOYSA-N
XLogP0.93
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-thiophen-2-ylethyl 3-amino-2-methylpropanoate
CID 62669004
thiophen-2-ylmethyl 3-amino-3-methylbutanoate
CID 64701985
methyl 3,3-dimethyl-5-thiophen-2-ylpentanoate
CID 14256071
4-amino-3,3-dimethyl-N-(2-thiophen-2-ylethyl)butanamide
CID 115157405
2-thiophen-2-ylethyl 2-(prop-2-enylamino)acetate
CID 79275664
2-thiophen-2-ylethyl (2R)-2-amino-3-hydroxypropanoate
CID 80751501
2-thiophen-2-ylethyl 2-fluoro-3-methylbenzoate
CID 80712277
(2R)-2-(2-thiophen-2-ylethoxy)propanoic acid
CID 104875253
2-thiophen-2-ylethyl 3-amino-2-phenylpropanoate
CID 62878139
2-propanoyloxyethyl 3-oxo-5-thiophen-2-ylpentanoate
CID 174636106
2-phenylethyl 4-thiophen-2-ylbutanoate
CID 78830677
2-thiophen-2-ylethyl 2-amino-4-methoxybutanoate
CID 62479012

Frequently Asked Questions

What is the IUPAC name of 2-thiophen-2-ylethyl 4-amino-3-hydroxy-3-methylbutanoate?
The IUPAC name of 2-thiophen-2-ylethyl 4-amino-3-hydroxy-3-methylbutanoate (CID 66000795) is 2-thiophen-2-ylethyl 4-amino-3-hydroxy-3-methylbutanoate.
What is the SMILES notation for 2-thiophen-2-ylethyl 4-amino-3-hydroxy-3-methylbutanoate?
The canonical SMILES for 2-thiophen-2-ylethyl 4-amino-3-hydroxy-3-methylbutanoate is CC(O)(CN)CC(=O)OCCc1cccs1.
What is the InChIKey of 2-thiophen-2-ylethyl 4-amino-3-hydroxy-3-methylbutanoate?
The InChIKey is IGLHWIADONFFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3S/c1-11(14,8-12)7-10(13)15-5-4-9-3-2-6-16-9/h2-3,6,14H,4-5,7-8,12H2,1H3.
What are the key properties of 2-thiophen-2-ylethyl 4-amino-3-hydroxy-3-methylbutanoate?
2-thiophen-2-ylethyl 4-amino-3-hydroxy-3-methylbutanoate has a molecular weight of 243.33 g/mol, XLogP of 0.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thiophen-2-ylethyl 4-amino-3-hydroxy-3-methylbutanoate is sourced from PubChem (CID 66000795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).