tert-butyl 2-amino-3-(2,3-dihydro-1-benzothiophen-3-yl)propanoate

C15H21NO2S — CID 83226235

IUPACtert-butyl 2-amino-3-(2,3-dihydro-1-benzothiophen-3-yl)propanoate
SMILESCC(C)(C)OC(=O)C(N)CC1CSc2ccccc21
InChIInChI=1S/C15H21NO2S/c1-15(2,3)18-14(17)12(16)8-10-9-19-13-7-5-4-6-11(10)13/h4-7,10,12H,8-9,16H2,1-3H3
InChIKeyCRJQJOFLIJNFPO-UHFFFAOYSA-N
MW279.41 g/mol
LogP2.93
Rot. Bonds3

About tert-butyl 2-amino-3-(2,3-dihydro-1-benzothiophen-3-yl)propanoate

tert-butyl 2-amino-3-(2,3-dihydro-1-benzothiophen-3-yl)propanoate (PubChem CID 83226235) has the molecular formula C15H21NO2S and a molecular weight of 279.41 g/mol. Its IUPAC name is tert-butyl 2-amino-3-(2,3-dihydro-1-benzothiophen-3-yl)propanoate.

Molecular Properties

Compound Nametert-butyl 2-amino-3-(2,3-dihydro-1-benzothiophen-3-yl)propanoate
PubChem CID83226235
Molecular FormulaC15H21NO2S
Molecular Weight279.41 g/mol
Exact Mass279.13
IUPAC Nametert-butyl 2-amino-3-(2,3-dihydro-1-benzothiophen-3-yl)propanoate
SMILESCC(C)(C)OC(=O)C(N)CC1CSc2ccccc21
InChIInChI=1S/C15H21NO2S/c1-15(2,3)18-14(17)12(16)8-10-9-19-13-7-5-4-6-11(10)13/h4-7,10,12H,8-9,16H2,1-3H3
InChIKeyCRJQJOFLIJNFPO-UHFFFAOYSA-N
XLogP2.93
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 52.93
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-(2,3-dihydro-1-benzothiophen-3-yl)propanoate?
The IUPAC name of tert-butyl 2-amino-3-(2,3-dihydro-1-benzothiophen-3-yl)propanoate (CID 83226235) is tert-butyl 2-amino-3-(2,3-dihydro-1-benzothiophen-3-yl)propanoate.
What is the SMILES notation for tert-butyl 2-amino-3-(2,3-dihydro-1-benzothiophen-3-yl)propanoate?
The canonical SMILES for tert-butyl 2-amino-3-(2,3-dihydro-1-benzothiophen-3-yl)propanoate is CC(C)(C)OC(=O)C(N)CC1CSc2ccccc21.
What is the InChIKey of tert-butyl 2-amino-3-(2,3-dihydro-1-benzothiophen-3-yl)propanoate?
The InChIKey is CRJQJOFLIJNFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-15(2,3)18-14(17)12(16)8-10-9-19-13-7-5-4-6-11(10)13/h4-7,10,12H,8-9,16H2,1-3H3.
What are the key properties of tert-butyl 2-amino-3-(2,3-dihydro-1-benzothiophen-3-yl)propanoate?
tert-butyl 2-amino-3-(2,3-dihydro-1-benzothiophen-3-yl)propanoate has a molecular weight of 279.41 g/mol, XLogP of 2.93, 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-(2,3-dihydro-1-benzothiophen-3-yl)propanoate is sourced from PubChem (CID 83226235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).