methyl 3-[(2-methylpropan-2-yl)oxy]-2-(thiophen-2-ylsulfonylamino)propanoate

C12H19NO5S2 — CID 3742160

IUPACmethyl 3-[(2-methylpropan-2-yl)oxy]-2-(thiophen-2-ylsulfonylamino)propanoate
SMILESCOC(=O)C(COC(C)(C)C)NS(=O)(=O)c1cccs1
InChIInChI=1S/C12H19NO5S2/c1-12(2,3)18-8-9(11(14)17-4)13-20(15,16)10-6-5-7-19-10/h5-7,9,13H,8H2,1-4H3
InChIKeyPTYPLKWOADPNPQ-UHFFFAOYSA-N
MW321.42 g/mol
LogP1.38
Rot. Bonds6

About methyl 3-[(2-methylpropan-2-yl)oxy]-2-(thiophen-2-ylsulfonylamino)propanoate

methyl 3-[(2-methylpropan-2-yl)oxy]-2-(thiophen-2-ylsulfonylamino)propanoate (PubChem CID 3742160) has the molecular formula C12H19NO5S2 and a molecular weight of 321.42 g/mol. Its IUPAC name is methyl 3-[(2-methylpropan-2-yl)oxy]-2-(thiophen-2-ylsulfonylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-[(2-methylpropan-2-yl)oxy]-2-(thiophen-2-ylsulfonylamino)propanoate
PubChem CID3742160
Molecular FormulaC12H19NO5S2
Molecular Weight321.42 g/mol
Exact Mass321.07
IUPAC Namemethyl 3-[(2-methylpropan-2-yl)oxy]-2-(thiophen-2-ylsulfonylamino)propanoate
SMILESCOC(=O)C(COC(C)(C)C)NS(=O)(=O)c1cccs1
InChIInChI=1S/C12H19NO5S2/c1-12(2,3)18-8-9(11(14)17-4)13-20(15,16)10-6-5-7-19-10/h5-7,9,13H,8H2,1-4H3
InChIKeyPTYPLKWOADPNPQ-UHFFFAOYSA-N
XLogP1.38
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-methylpropan-2-yl)oxy]-2-(thiophen-2-ylsulfonylamino)propanoate?
The IUPAC name of methyl 3-[(2-methylpropan-2-yl)oxy]-2-(thiophen-2-ylsulfonylamino)propanoate (CID 3742160) is methyl 3-[(2-methylpropan-2-yl)oxy]-2-(thiophen-2-ylsulfonylamino)propanoate.
What is the SMILES notation for methyl 3-[(2-methylpropan-2-yl)oxy]-2-(thiophen-2-ylsulfonylamino)propanoate?
The canonical SMILES for methyl 3-[(2-methylpropan-2-yl)oxy]-2-(thiophen-2-ylsulfonylamino)propanoate is COC(=O)C(COC(C)(C)C)NS(=O)(=O)c1cccs1.
What is the InChIKey of methyl 3-[(2-methylpropan-2-yl)oxy]-2-(thiophen-2-ylsulfonylamino)propanoate?
The InChIKey is PTYPLKWOADPNPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO5S2/c1-12(2,3)18-8-9(11(14)17-4)13-20(15,16)10-6-5-7-19-10/h5-7,9,13H,8H2,1-4H3.
What are the key properties of methyl 3-[(2-methylpropan-2-yl)oxy]-2-(thiophen-2-ylsulfonylamino)propanoate?
methyl 3-[(2-methylpropan-2-yl)oxy]-2-(thiophen-2-ylsulfonylamino)propanoate has a molecular weight of 321.42 g/mol, XLogP of 1.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-methylpropan-2-yl)oxy]-2-(thiophen-2-ylsulfonylamino)propanoate is sourced from PubChem (CID 3742160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).