tert-butyl 2-amino-3-thiophen-2-ylpropanoate

C11H17NO2S — CID 83226124

IUPACtert-butyl 2-amino-3-thiophen-2-ylpropanoate
SMILESCC(C)(C)OC(=O)C(N)Cc1cccs1
InChIInChI=1S/C11H17NO2S/c1-11(2,3)14-10(13)9(12)7-8-5-4-6-15-8/h4-6,9H,7,12H2,1-3H3
InChIKeyLDKDSVZOQMGQLG-UHFFFAOYSA-N
MW227.33 g/mol
LogP1.96
Rot. Bonds3

About tert-butyl 2-amino-3-thiophen-2-ylpropanoate

tert-butyl 2-amino-3-thiophen-2-ylpropanoate (PubChem CID 83226124) has the molecular formula C11H17NO2S and a molecular weight of 227.33 g/mol. Its IUPAC name is tert-butyl 2-amino-3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-amino-3-thiophen-2-ylpropanoate
PubChem CID83226124
Molecular FormulaC11H17NO2S
Molecular Weight227.33 g/mol
Exact Mass227.10
IUPAC Nametert-butyl 2-amino-3-thiophen-2-ylpropanoate
SMILESCC(C)(C)OC(=O)C(N)Cc1cccs1
InChIInChI=1S/C11H17NO2S/c1-11(2,3)14-10(13)9(12)7-8-5-4-6-15-8/h4-6,9H,7,12H2,1-3H3
InChIKeyLDKDSVZOQMGQLG-UHFFFAOYSA-N
XLogP1.96
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-3-thiophen-2-ylpropanoate?
The IUPAC name of tert-butyl 2-amino-3-thiophen-2-ylpropanoate (CID 83226124) is tert-butyl 2-amino-3-thiophen-2-ylpropanoate.
What is the SMILES notation for tert-butyl 2-amino-3-thiophen-2-ylpropanoate?
The canonical SMILES for tert-butyl 2-amino-3-thiophen-2-ylpropanoate is CC(C)(C)OC(=O)C(N)Cc1cccs1.
What is the InChIKey of tert-butyl 2-amino-3-thiophen-2-ylpropanoate?
The InChIKey is LDKDSVZOQMGQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2S/c1-11(2,3)14-10(13)9(12)7-8-5-4-6-15-8/h4-6,9H,7,12H2,1-3H3.
What are the key properties of tert-butyl 2-amino-3-thiophen-2-ylpropanoate?
tert-butyl 2-amino-3-thiophen-2-ylpropanoate has a molecular weight of 227.33 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 83226124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).