3-amino-3-[2-(oxetan-3-ylsulfonyl)phenyl]propanoic acid

C12H15NO5S — CID 117459436

IUPAC3-amino-3-[2-(oxetan-3-ylsulfonyl)phenyl]propanoic acid
SMILESNC(CC(=O)O)c1ccccc1S(=O)(=O)C1COC1
InChIInChI=1S/C12H15NO5S/c13-10(5-12(14)15)9-3-1-2-4-11(9)19(16,17)8-6-18-7-8/h1-4,8,10H,5-7,13H2,(H,14,15)
InChIKeyGAVGPQJVVRJUGC-UHFFFAOYSA-N
MW285.32 g/mol
LogP0.33
Rot. Bonds5

About 3-amino-3-[2-(oxetan-3-ylsulfonyl)phenyl]propanoic acid

3-amino-3-[2-(oxetan-3-ylsulfonyl)phenyl]propanoic acid (PubChem CID 117459436) has the molecular formula C12H15NO5S and a molecular weight of 285.32 g/mol. Its IUPAC name is 3-amino-3-[2-(oxetan-3-ylsulfonyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-amino-3-[2-(oxetan-3-ylsulfonyl)phenyl]propanoic acid
PubChem CID117459436
Molecular FormulaC12H15NO5S
Molecular Weight285.32 g/mol
Exact Mass285.07
IUPAC Name3-amino-3-[2-(oxetan-3-ylsulfonyl)phenyl]propanoic acid
SMILESNC(CC(=O)O)c1ccccc1S(=O)(=O)C1COC1
InChIInChI=1S/C12H15NO5S/c13-10(5-12(14)15)9-3-1-2-4-11(9)19(16,17)8-6-18-7-8/h1-4,8,10H,5-7,13H2,(H,14,15)
InChIKeyGAVGPQJVVRJUGC-UHFFFAOYSA-N
XLogP0.33
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-amino-3-[2-(oxetan-3-ylsulfonyl)phenyl]propanoic acid?
The IUPAC name of 3-amino-3-[2-(oxetan-3-ylsulfonyl)phenyl]propanoic acid (CID 117459436) is 3-amino-3-[2-(oxetan-3-ylsulfonyl)phenyl]propanoic acid.
What is the SMILES notation for 3-amino-3-[2-(oxetan-3-ylsulfonyl)phenyl]propanoic acid?
The canonical SMILES for 3-amino-3-[2-(oxetan-3-ylsulfonyl)phenyl]propanoic acid is NC(CC(=O)O)c1ccccc1S(=O)(=O)C1COC1.
What is the InChIKey of 3-amino-3-[2-(oxetan-3-ylsulfonyl)phenyl]propanoic acid?
The InChIKey is GAVGPQJVVRJUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5S/c13-10(5-12(14)15)9-3-1-2-4-11(9)19(16,17)8-6-18-7-8/h1-4,8,10H,5-7,13H2,(H,14,15).
What are the key properties of 3-amino-3-[2-(oxetan-3-ylsulfonyl)phenyl]propanoic acid?
3-amino-3-[2-(oxetan-3-ylsulfonyl)phenyl]propanoic acid has a molecular weight of 285.32 g/mol, XLogP of 0.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-[2-(oxetan-3-ylsulfonyl)phenyl]propanoic acid is sourced from PubChem (CID 117459436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).