ethyl 2-[(4-tert-butyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]propanoate

C13H24N2O2S — CID 114177193

IUPACethyl 2-[(4-tert-butyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]propanoate
SMILESCCOC(=O)C(C)NC1=NC(C(C)(C)C)CCS1
InChIInChI=1S/C13H24N2O2S/c1-6-17-11(16)9(2)14-12-15-10(7-8-18-12)13(3,4)5/h9-10H,6-8H2,1-5H3,(H,14,15)
InChIKeyUORRIXQERMNZHD-UHFFFAOYSA-N
MW272.41 g/mol
LogP2.44
Rot. Bonds3

About ethyl 2-[(4-tert-butyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]propanoate

ethyl 2-[(4-tert-butyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]propanoate (PubChem CID 114177193) has the molecular formula C13H24N2O2S and a molecular weight of 272.41 g/mol. Its IUPAC name is ethyl 2-[(4-tert-butyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]propanoate.

Molecular Properties

Compound Nameethyl 2-[(4-tert-butyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]propanoate
PubChem CID114177193
Molecular FormulaC13H24N2O2S
Molecular Weight272.41 g/mol
Exact Mass272.16
IUPAC Nameethyl 2-[(4-tert-butyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]propanoate
SMILESCCOC(=O)C(C)NC1=NC(C(C)(C)C)CCS1
InChIInChI=1S/C13H24N2O2S/c1-6-17-11(16)9(2)14-12-15-10(7-8-18-12)13(3,4)5/h9-10H,6-8H2,1-5H3,(H,14,15)
InChIKeyUORRIXQERMNZHD-UHFFFAOYSA-N
XLogP2.44
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.41
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-tert-butyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]propanoate?
The IUPAC name of ethyl 2-[(4-tert-butyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]propanoate (CID 114177193) is ethyl 2-[(4-tert-butyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]propanoate.
What is the SMILES notation for ethyl 2-[(4-tert-butyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]propanoate?
The canonical SMILES for ethyl 2-[(4-tert-butyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]propanoate is CCOC(=O)C(C)NC1=NC(C(C)(C)C)CCS1.
What is the InChIKey of ethyl 2-[(4-tert-butyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]propanoate?
The InChIKey is UORRIXQERMNZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2S/c1-6-17-11(16)9(2)14-12-15-10(7-8-18-12)13(3,4)5/h9-10H,6-8H2,1-5H3,(H,14,15).
What are the key properties of ethyl 2-[(4-tert-butyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]propanoate?
ethyl 2-[(4-tert-butyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]propanoate has a molecular weight of 272.41 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-tert-butyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]propanoate is sourced from PubChem (CID 114177193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).