2-[[3,5-bis(methoxycarbonyl)-4-methylthiophen-2-yl]sulfonylamino]propanoic acid

C12H15NO8S2 — CID 3812045

IUPAC2-[[3,5-bis(methoxycarbonyl)-4-methylthiophen-2-yl]sulfonylamino]propanoic acid
SMILESCOC(=O)c1sc(S(=O)(=O)NC(C)C(=O)O)c(C(=O)OC)c1C
InChIInChI=1S/C12H15NO8S2/c1-5-7(10(16)20-3)12(22-8(5)11(17)21-4)23(18,19)13-6(2)9(14)15/h6,13H,1-4H3,(H,14,15)
InChIKeyZIZJPORRLBDXKM-UHFFFAOYSA-N
MW365.39 g/mol
LogP0.38
Rot. Bonds6

About 2-[[3,5-bis(methoxycarbonyl)-4-methylthiophen-2-yl]sulfonylamino]propanoic acid

2-[[3,5-bis(methoxycarbonyl)-4-methylthiophen-2-yl]sulfonylamino]propanoic acid (PubChem CID 3812045) has the molecular formula C12H15NO8S2 and a molecular weight of 365.39 g/mol. Its IUPAC name is 2-[[3,5-bis(methoxycarbonyl)-4-methylthiophen-2-yl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name2-[[3,5-bis(methoxycarbonyl)-4-methylthiophen-2-yl]sulfonylamino]propanoic acid
PubChem CID3812045
Molecular FormulaC12H15NO8S2
Molecular Weight365.39 g/mol
Exact Mass365.02
IUPAC Name2-[[3,5-bis(methoxycarbonyl)-4-methylthiophen-2-yl]sulfonylamino]propanoic acid
SMILESCOC(=O)c1sc(S(=O)(=O)NC(C)C(=O)O)c(C(=O)OC)c1C
InChIInChI=1S/C12H15NO8S2/c1-5-7(10(16)20-3)12(22-8(5)11(17)21-4)23(18,19)13-6(2)9(14)15/h6,13H,1-4H3,(H,14,15)
InChIKeyZIZJPORRLBDXKM-UHFFFAOYSA-N
XLogP0.38
TPSA136.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-bis(methoxycarbonyl)-4-methylthiophen-2-yl]sulfonylamino]propanoic acid?
The IUPAC name of 2-[[3,5-bis(methoxycarbonyl)-4-methylthiophen-2-yl]sulfonylamino]propanoic acid (CID 3812045) is 2-[[3,5-bis(methoxycarbonyl)-4-methylthiophen-2-yl]sulfonylamino]propanoic acid.
What is the SMILES notation for 2-[[3,5-bis(methoxycarbonyl)-4-methylthiophen-2-yl]sulfonylamino]propanoic acid?
The canonical SMILES for 2-[[3,5-bis(methoxycarbonyl)-4-methylthiophen-2-yl]sulfonylamino]propanoic acid is COC(=O)c1sc(S(=O)(=O)NC(C)C(=O)O)c(C(=O)OC)c1C.
What is the InChIKey of 2-[[3,5-bis(methoxycarbonyl)-4-methylthiophen-2-yl]sulfonylamino]propanoic acid?
The InChIKey is ZIZJPORRLBDXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO8S2/c1-5-7(10(16)20-3)12(22-8(5)11(17)21-4)23(18,19)13-6(2)9(14)15/h6,13H,1-4H3,(H,14,15).
What are the key properties of 2-[[3,5-bis(methoxycarbonyl)-4-methylthiophen-2-yl]sulfonylamino]propanoic acid?
2-[[3,5-bis(methoxycarbonyl)-4-methylthiophen-2-yl]sulfonylamino]propanoic acid has a molecular weight of 365.39 g/mol, XLogP of 0.38, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-bis(methoxycarbonyl)-4-methylthiophen-2-yl]sulfonylamino]propanoic acid is sourced from PubChem (CID 3812045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).