3-[tert-butyl(thieno[3,2-b]thiophene-5-carbonyl)amino]propanoic acid

C14H17NO3S2 — CID 80734116

IUPAC3-[tert-butyl(thieno[3,2-b]thiophene-5-carbonyl)amino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)C(=O)c1cc2sccc2s1
InChIInChI=1S/C14H17NO3S2/c1-14(2,3)15(6-4-12(16)17)13(18)11-8-10-9(20-11)5-7-19-10/h5,7-8H,4,6H2,1-3H3,(H,16,17)
InChIKeyHAYOJQWPDNZELR-UHFFFAOYSA-N
MW311.43 g/mol
LogP3.68
Rot. Bonds4

About 3-[tert-butyl(thieno[3,2-b]thiophene-5-carbonyl)amino]propanoic acid

3-[tert-butyl(thieno[3,2-b]thiophene-5-carbonyl)amino]propanoic acid (PubChem CID 80734116) has the molecular formula C14H17NO3S2 and a molecular weight of 311.43 g/mol. Its IUPAC name is 3-[tert-butyl(thieno[3,2-b]thiophene-5-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[tert-butyl(thieno[3,2-b]thiophene-5-carbonyl)amino]propanoic acid
PubChem CID80734116
Molecular FormulaC14H17NO3S2
Molecular Weight311.43 g/mol
Exact Mass311.06
IUPAC Name3-[tert-butyl(thieno[3,2-b]thiophene-5-carbonyl)amino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)C(=O)c1cc2sccc2s1
InChIInChI=1S/C14H17NO3S2/c1-14(2,3)15(6-4-12(16)17)13(18)11-8-10-9(20-11)5-7-19-10/h5,7-8H,4,6H2,1-3H3,(H,16,17)
InChIKeyHAYOJQWPDNZELR-UHFFFAOYSA-N
XLogP3.68
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl(thieno[3,2-b]thiophene-5-carbonyl)amino]propanoic acid?
The IUPAC name of 3-[tert-butyl(thieno[3,2-b]thiophene-5-carbonyl)amino]propanoic acid (CID 80734116) is 3-[tert-butyl(thieno[3,2-b]thiophene-5-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[tert-butyl(thieno[3,2-b]thiophene-5-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-[tert-butyl(thieno[3,2-b]thiophene-5-carbonyl)amino]propanoic acid is CC(C)(C)N(CCC(=O)O)C(=O)c1cc2sccc2s1.
What is the InChIKey of 3-[tert-butyl(thieno[3,2-b]thiophene-5-carbonyl)amino]propanoic acid?
The InChIKey is HAYOJQWPDNZELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S2/c1-14(2,3)15(6-4-12(16)17)13(18)11-8-10-9(20-11)5-7-19-10/h5,7-8H,4,6H2,1-3H3,(H,16,17).
What are the key properties of 3-[tert-butyl(thieno[3,2-b]thiophene-5-carbonyl)amino]propanoic acid?
3-[tert-butyl(thieno[3,2-b]thiophene-5-carbonyl)amino]propanoic acid has a molecular weight of 311.43 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl(thieno[3,2-b]thiophene-5-carbonyl)amino]propanoic acid is sourced from PubChem (CID 80734116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).