4-amino-4-[2-(1,1-dioxothietan-3-yl)oxyphenyl]butanoic acid

C13H17NO5S — CID 117482244

IUPAC4-amino-4-[2-(1,1-dioxothietan-3-yl)oxyphenyl]butanoic acid
SMILESNC(CCC(=O)O)c1ccccc1OC1CS(=O)(=O)C1
InChIInChI=1S/C13H17NO5S/c14-11(5-6-13(15)16)10-3-1-2-4-12(10)19-9-7-20(17,18)8-9/h1-4,9,11H,5-8,14H2,(H,15,16)
InChIKeyVYWUBXXRJVFQEC-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.73
Rot. Bonds6

About 4-amino-4-[2-(1,1-dioxothietan-3-yl)oxyphenyl]butanoic acid

4-amino-4-[2-(1,1-dioxothietan-3-yl)oxyphenyl]butanoic acid (PubChem CID 117482244) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is 4-amino-4-[2-(1,1-dioxothietan-3-yl)oxyphenyl]butanoic acid.

Molecular Properties

Compound Name4-amino-4-[2-(1,1-dioxothietan-3-yl)oxyphenyl]butanoic acid
PubChem CID117482244
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name4-amino-4-[2-(1,1-dioxothietan-3-yl)oxyphenyl]butanoic acid
SMILESNC(CCC(=O)O)c1ccccc1OC1CS(=O)(=O)C1
InChIInChI=1S/C13H17NO5S/c14-11(5-6-13(15)16)10-3-1-2-4-12(10)19-9-7-20(17,18)8-9/h1-4,9,11H,5-8,14H2,(H,15,16)
InChIKeyVYWUBXXRJVFQEC-UHFFFAOYSA-N
XLogP0.73
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-4-[2-(difluoromethoxy)phenyl]butanoic acid
CID 117364212
4-amino-4-(5-chloro-2-cyclobutyloxyphenyl)butanoic acid
CID 117456098
4-amino-4-(2-cyclobutyloxy-5-methylphenyl)butanoic acid
CID 117412986
3-amino-3-[2-(thiolan-3-yloxy)phenyl]propanoic acid
CID 117421857
4-amino-4-(2-aminophenyl)butanoic acid
CID 55297082
2-(1,1-dioxothietan-3-yl)oxyphenol
CID 84680339
5-amino-5-(2-ethoxyphenyl)pentanoic acid
CID 82367142
1-[2-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanamine
CID 54914959
4-amino-4-(2-cyclopentyloxy-6-methylphenyl)butanoic acid
CID 117444524
4-amino-4-[2-(2-methoxypropan-2-yl)phenyl]butanoic acid
CID 117115917
4-amino-4-[4-(1-methylazetidin-3-yl)oxyphenyl]butanoic acid
CID 117415418
4-amino-4-[2-(4-methylcyclohexyl)phenyl]butanoic acid
CID 117440873

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-[2-(1,1-dioxothietan-3-yl)oxyphenyl]butanoic acid?
The IUPAC name of 4-amino-4-[2-(1,1-dioxothietan-3-yl)oxyphenyl]butanoic acid (CID 117482244) is 4-amino-4-[2-(1,1-dioxothietan-3-yl)oxyphenyl]butanoic acid.
What is the SMILES notation for 4-amino-4-[2-(1,1-dioxothietan-3-yl)oxyphenyl]butanoic acid?
The canonical SMILES for 4-amino-4-[2-(1,1-dioxothietan-3-yl)oxyphenyl]butanoic acid is NC(CCC(=O)O)c1ccccc1OC1CS(=O)(=O)C1.
What is the InChIKey of 4-amino-4-[2-(1,1-dioxothietan-3-yl)oxyphenyl]butanoic acid?
The InChIKey is VYWUBXXRJVFQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c14-11(5-6-13(15)16)10-3-1-2-4-12(10)19-9-7-20(17,18)8-9/h1-4,9,11H,5-8,14H2,(H,15,16).
What are the key properties of 4-amino-4-[2-(1,1-dioxothietan-3-yl)oxyphenyl]butanoic acid?
4-amino-4-[2-(1,1-dioxothietan-3-yl)oxyphenyl]butanoic acid has a molecular weight of 299.35 g/mol, XLogP of 0.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-[2-(1,1-dioxothietan-3-yl)oxyphenyl]butanoic acid is sourced from PubChem (CID 117482244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).