4-[(5-bromothiophene-2-carbonyl)amino]-2,2,3,3-tetramethylbutanoic acid

C13H18BrNO3S — CID 174545399

IUPAC4-[(5-bromothiophene-2-carbonyl)amino]-2,2,3,3-tetramethylbutanoic acid
SMILESCC(C)(CNC(=O)c1ccc(Br)s1)C(C)(C)C(=O)O
InChIInChI=1S/C13H18BrNO3S/c1-12(2,13(3,4)11(17)18)7-15-10(16)8-5-6-9(14)19-8/h5-6H,7H2,1-4H3,(H,15,16)(H,17,18)
InChIKeyUVRHLFXCFHGTOU-UHFFFAOYSA-N
MW348.26 g/mol
LogP3.38
Rot. Bonds5

About 4-[(5-bromothiophene-2-carbonyl)amino]-2,2,3,3-tetramethylbutanoic acid

4-[(5-bromothiophene-2-carbonyl)amino]-2,2,3,3-tetramethylbutanoic acid (PubChem CID 174545399) has the molecular formula C13H18BrNO3S and a molecular weight of 348.26 g/mol. Its IUPAC name is 4-[(5-bromothiophene-2-carbonyl)amino]-2,2,3,3-tetramethylbutanoic acid.

Molecular Properties

Compound Name4-[(5-bromothiophene-2-carbonyl)amino]-2,2,3,3-tetramethylbutanoic acid
PubChem CID174545399
Molecular FormulaC13H18BrNO3S
Molecular Weight348.26 g/mol
Exact Mass347.02
IUPAC Name4-[(5-bromothiophene-2-carbonyl)amino]-2,2,3,3-tetramethylbutanoic acid
SMILESCC(C)(CNC(=O)c1ccc(Br)s1)C(C)(C)C(=O)O
InChIInChI=1S/C13H18BrNO3S/c1-12(2,13(3,4)11(17)18)7-15-10(16)8-5-6-9(14)19-8/h5-6H,7H2,1-4H3,(H,15,16)(H,17,18)
InChIKeyUVRHLFXCFHGTOU-UHFFFAOYSA-N
XLogP3.38
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.26
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromothiophene-2-carbonyl)amino]-2,2,3,3-tetramethylbutanoic acid?
The IUPAC name of 4-[(5-bromothiophene-2-carbonyl)amino]-2,2,3,3-tetramethylbutanoic acid (CID 174545399) is 4-[(5-bromothiophene-2-carbonyl)amino]-2,2,3,3-tetramethylbutanoic acid.
What is the SMILES notation for 4-[(5-bromothiophene-2-carbonyl)amino]-2,2,3,3-tetramethylbutanoic acid?
The canonical SMILES for 4-[(5-bromothiophene-2-carbonyl)amino]-2,2,3,3-tetramethylbutanoic acid is CC(C)(CNC(=O)c1ccc(Br)s1)C(C)(C)C(=O)O.
What is the InChIKey of 4-[(5-bromothiophene-2-carbonyl)amino]-2,2,3,3-tetramethylbutanoic acid?
The InChIKey is UVRHLFXCFHGTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3S/c1-12(2,13(3,4)11(17)18)7-15-10(16)8-5-6-9(14)19-8/h5-6H,7H2,1-4H3,(H,15,16)(H,17,18).
What are the key properties of 4-[(5-bromothiophene-2-carbonyl)amino]-2,2,3,3-tetramethylbutanoic acid?
4-[(5-bromothiophene-2-carbonyl)amino]-2,2,3,3-tetramethylbutanoic acid has a molecular weight of 348.26 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromothiophene-2-carbonyl)amino]-2,2,3,3-tetramethylbutanoic acid is sourced from PubChem (CID 174545399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).