2-ethyl-2-[[(5-methylsulfonylthiophene-2-carbonyl)amino]methyl]butanoic acid

C13H19NO5S2 — CID 122108269

IUPAC2-ethyl-2-[[(5-methylsulfonylthiophene-2-carbonyl)amino]methyl]butanoic acid
SMILESCCC(CC)(CNC(=O)c1ccc(S(C)(=O)=O)s1)C(=O)O
InChIInChI=1S/C13H19NO5S2/c1-4-13(5-2,12(16)17)8-14-11(15)9-6-7-10(20-9)21(3,18)19/h6-7H,4-5,8H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyYKJBWDXDRYBZBX-UHFFFAOYSA-N
MW333.43 g/mol
LogP1.77
Rot. Bonds7

About 2-ethyl-2-[[(5-methylsulfonylthiophene-2-carbonyl)amino]methyl]butanoic acid

2-ethyl-2-[[(5-methylsulfonylthiophene-2-carbonyl)amino]methyl]butanoic acid (PubChem CID 122108269) has the molecular formula C13H19NO5S2 and a molecular weight of 333.43 g/mol. Its IUPAC name is 2-ethyl-2-[[(5-methylsulfonylthiophene-2-carbonyl)amino]methyl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[[(5-methylsulfonylthiophene-2-carbonyl)amino]methyl]butanoic acid
PubChem CID122108269
Molecular FormulaC13H19NO5S2
Molecular Weight333.43 g/mol
Exact Mass333.07
IUPAC Name2-ethyl-2-[[(5-methylsulfonylthiophene-2-carbonyl)amino]methyl]butanoic acid
SMILESCCC(CC)(CNC(=O)c1ccc(S(C)(=O)=O)s1)C(=O)O
InChIInChI=1S/C13H19NO5S2/c1-4-13(5-2,12(16)17)8-14-11(15)9-6-7-10(20-9)21(3,18)19/h6-7H,4-5,8H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyYKJBWDXDRYBZBX-UHFFFAOYSA-N
XLogP1.77
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[(5-methylsulfonylthiophene-2-carbonyl)amino]methyl]butanoic acid?
The IUPAC name of 2-ethyl-2-[[(5-methylsulfonylthiophene-2-carbonyl)amino]methyl]butanoic acid (CID 122108269) is 2-ethyl-2-[[(5-methylsulfonylthiophene-2-carbonyl)amino]methyl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[[(5-methylsulfonylthiophene-2-carbonyl)amino]methyl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[[(5-methylsulfonylthiophene-2-carbonyl)amino]methyl]butanoic acid is CCC(CC)(CNC(=O)c1ccc(S(C)(=O)=O)s1)C(=O)O.
What is the InChIKey of 2-ethyl-2-[[(5-methylsulfonylthiophene-2-carbonyl)amino]methyl]butanoic acid?
The InChIKey is YKJBWDXDRYBZBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S2/c1-4-13(5-2,12(16)17)8-14-11(15)9-6-7-10(20-9)21(3,18)19/h6-7H,4-5,8H2,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 2-ethyl-2-[[(5-methylsulfonylthiophene-2-carbonyl)amino]methyl]butanoic acid?
2-ethyl-2-[[(5-methylsulfonylthiophene-2-carbonyl)amino]methyl]butanoic acid has a molecular weight of 333.43 g/mol, XLogP of 1.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[(5-methylsulfonylthiophene-2-carbonyl)amino]methyl]butanoic acid is sourced from PubChem (CID 122108269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).