tert-butyl (2S)-2-(1,3-thiazole-5-carbonylamino)propanoate

C11H16N2O3S — CID 103822380

IUPACtert-butyl (2S)-2-(1,3-thiazole-5-carbonylamino)propanoate
SMILESC[C@H](NC(=O)c1cncs1)C(=O)OC(C)(C)C
InChIInChI=1S/C11H16N2O3S/c1-7(10(15)16-11(2,3)4)13-9(14)8-5-12-6-17-8/h5-7H,1-4H3,(H,13,14)/t7-/m0/s1
InChIKeyZGLQFOYCPXKETG-ZETCQYMHSA-N
MW256.33 g/mol
LogP1.60
Rot. Bonds3

About tert-butyl (2S)-2-(1,3-thiazole-5-carbonylamino)propanoate

tert-butyl (2S)-2-(1,3-thiazole-5-carbonylamino)propanoate (PubChem CID 103822380) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is tert-butyl (2S)-2-(1,3-thiazole-5-carbonylamino)propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(1,3-thiazole-5-carbonylamino)propanoate
PubChem CID103822380
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Nametert-butyl (2S)-2-(1,3-thiazole-5-carbonylamino)propanoate
SMILESC[C@H](NC(=O)c1cncs1)C(=O)OC(C)(C)C
InChIInChI=1S/C11H16N2O3S/c1-7(10(15)16-11(2,3)4)13-9(14)8-5-12-6-17-8/h5-7H,1-4H3,(H,13,14)/t7-/m0/s1
InChIKeyZGLQFOYCPXKETG-ZETCQYMHSA-N
XLogP1.60
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(1,3-thiazole-5-carbonylamino)propanoate?
The IUPAC name of tert-butyl (2S)-2-(1,3-thiazole-5-carbonylamino)propanoate (CID 103822380) is tert-butyl (2S)-2-(1,3-thiazole-5-carbonylamino)propanoate.
What is the SMILES notation for tert-butyl (2S)-2-(1,3-thiazole-5-carbonylamino)propanoate?
The canonical SMILES for tert-butyl (2S)-2-(1,3-thiazole-5-carbonylamino)propanoate is C[C@H](NC(=O)c1cncs1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-(1,3-thiazole-5-carbonylamino)propanoate?
The InChIKey is ZGLQFOYCPXKETG-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-7(10(15)16-11(2,3)4)13-9(14)8-5-12-6-17-8/h5-7H,1-4H3,(H,13,14)/t7-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(1,3-thiazole-5-carbonylamino)propanoate?
tert-butyl (2S)-2-(1,3-thiazole-5-carbonylamino)propanoate has a molecular weight of 256.33 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(1,3-thiazole-5-carbonylamino)propanoate is sourced from PubChem (CID 103822380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).