3-amino-3-[4-(oxetan-3-ylsulfonyl)phenyl]propanoic acid

C12H15NO5S — CID 117459435

IUPAC3-amino-3-[4-(oxetan-3-ylsulfonyl)phenyl]propanoic acid
SMILESNC(CC(=O)O)c1ccc(S(=O)(=O)C2COC2)cc1
InChIInChI=1S/C12H15NO5S/c13-11(5-12(14)15)8-1-3-9(4-2-8)19(16,17)10-6-18-7-10/h1-4,10-11H,5-7,13H2,(H,14,15)
InChIKeyHGHJVAZEVWYLHN-UHFFFAOYSA-N
MW285.32 g/mol
LogP0.33
Rot. Bonds5

About 3-amino-3-[4-(oxetan-3-ylsulfonyl)phenyl]propanoic acid

3-amino-3-[4-(oxetan-3-ylsulfonyl)phenyl]propanoic acid (PubChem CID 117459435) has the molecular formula C12H15NO5S and a molecular weight of 285.32 g/mol. Its IUPAC name is 3-amino-3-[4-(oxetan-3-ylsulfonyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-amino-3-[4-(oxetan-3-ylsulfonyl)phenyl]propanoic acid
PubChem CID117459435
Molecular FormulaC12H15NO5S
Molecular Weight285.32 g/mol
Exact Mass285.07
IUPAC Name3-amino-3-[4-(oxetan-3-ylsulfonyl)phenyl]propanoic acid
SMILESNC(CC(=O)O)c1ccc(S(=O)(=O)C2COC2)cc1
InChIInChI=1S/C12H15NO5S/c13-11(5-12(14)15)8-1-3-9(4-2-8)19(16,17)10-6-18-7-10/h1-4,10-11H,5-7,13H2,(H,14,15)
InChIKeyHGHJVAZEVWYLHN-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

3-amino-3-[2-(oxetan-3-ylsulfonyl)phenyl]propanoic acid
CID 117459436
3-amino-3-[4-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]propanoic acid
CID 117373607
(3S)-3-amino-3-[4-(difluoromethyl)phenyl]propanoic acid
CID 79016031
3-amino-3-phenylpropanoic acid;methanesulfonic acid
CID 87900838
(3R)-3-amino-3-phenylpropanoic acid;methanesulfonic acid
CID 87900954
3-amino-3-(4-chlorophenyl)propanoic acid;azane
CID 175752194
3-amino-3-(4-carbamoylphenyl)propanoic acid
CID 84675902
3-amino-3-[3-chloro-4-(oxetan-3-yloxy)phenyl]propanoic acid
CID 117431954
(3R)-3-amino-3-(4-ethynylphenyl)propanoic acid
CID 130649831
(3R)-3-amino-3-[4-(methylamino)phenyl]propanoic acid
CID 130649436
3-amino-3-[4-(2-methyl-1-methylsulfonylpropan-2-yl)phenyl]propanoic acid
CID 117115854
(3R)-3-amino-3-(4-cyclopentyloxyphenyl)propanoic acid
CID 1382002

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-[4-(oxetan-3-ylsulfonyl)phenyl]propanoic acid?
The IUPAC name of 3-amino-3-[4-(oxetan-3-ylsulfonyl)phenyl]propanoic acid (CID 117459435) is 3-amino-3-[4-(oxetan-3-ylsulfonyl)phenyl]propanoic acid.
What is the SMILES notation for 3-amino-3-[4-(oxetan-3-ylsulfonyl)phenyl]propanoic acid?
The canonical SMILES for 3-amino-3-[4-(oxetan-3-ylsulfonyl)phenyl]propanoic acid is NC(CC(=O)O)c1ccc(S(=O)(=O)C2COC2)cc1.
What is the InChIKey of 3-amino-3-[4-(oxetan-3-ylsulfonyl)phenyl]propanoic acid?
The InChIKey is HGHJVAZEVWYLHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5S/c13-11(5-12(14)15)8-1-3-9(4-2-8)19(16,17)10-6-18-7-10/h1-4,10-11H,5-7,13H2,(H,14,15).
What are the key properties of 3-amino-3-[4-(oxetan-3-ylsulfonyl)phenyl]propanoic acid?
3-amino-3-[4-(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-[4-(oxetan-3-ylsulfonyl)phenyl]propanoic acid is sourced from PubChem (CID 117459435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).