3-amino-2-[4-(oxetan-3-ylsulfanyl)phenyl]propanoic acid

C12H15NO3S — CID 117386445

IUPAC3-amino-2-[4-(oxetan-3-ylsulfanyl)phenyl]propanoic acid
SMILESNCC(C(=O)O)c1ccc(SC2COC2)cc1
InChIInChI=1S/C12H15NO3S/c13-5-11(12(14)15)8-1-3-9(4-2-8)17-10-6-16-7-10/h1-4,10-11H,5-7,13H2,(H,14,15)
InChIKeyUGLKGXOWAYNYQU-UHFFFAOYSA-N
MW253.32 g/mol
LogP1.30
Rot. Bonds5

About 3-amino-2-[4-(oxetan-3-ylsulfanyl)phenyl]propanoic acid

3-amino-2-[4-(oxetan-3-ylsulfanyl)phenyl]propanoic acid (PubChem CID 117386445) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is 3-amino-2-[4-(oxetan-3-ylsulfanyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-amino-2-[4-(oxetan-3-ylsulfanyl)phenyl]propanoic acid
PubChem CID117386445
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name3-amino-2-[4-(oxetan-3-ylsulfanyl)phenyl]propanoic acid
SMILESNCC(C(=O)O)c1ccc(SC2COC2)cc1
InChIInChI=1S/C12H15NO3S/c13-5-11(12(14)15)8-1-3-9(4-2-8)17-10-6-16-7-10/h1-4,10-11H,5-7,13H2,(H,14,15)
InChIKeyUGLKGXOWAYNYQU-UHFFFAOYSA-N
XLogP1.30
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[4-(oxetan-3-ylsulfanyl)phenyl]propanoic acid?
The IUPAC name of 3-amino-2-[4-(oxetan-3-ylsulfanyl)phenyl]propanoic acid (CID 117386445) is 3-amino-2-[4-(oxetan-3-ylsulfanyl)phenyl]propanoic acid.
What is the SMILES notation for 3-amino-2-[4-(oxetan-3-ylsulfanyl)phenyl]propanoic acid?
The canonical SMILES for 3-amino-2-[4-(oxetan-3-ylsulfanyl)phenyl]propanoic acid is NCC(C(=O)O)c1ccc(SC2COC2)cc1.
What is the InChIKey of 3-amino-2-[4-(oxetan-3-ylsulfanyl)phenyl]propanoic acid?
The InChIKey is UGLKGXOWAYNYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c13-5-11(12(14)15)8-1-3-9(4-2-8)17-10-6-16-7-10/h1-4,10-11H,5-7,13H2,(H,14,15).
What are the key properties of 3-amino-2-[4-(oxetan-3-ylsulfanyl)phenyl]propanoic acid?
3-amino-2-[4-(oxetan-3-ylsulfanyl)phenyl]propanoic acid has a molecular weight of 253.32 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[4-(oxetan-3-ylsulfanyl)phenyl]propanoic acid is sourced from PubChem (CID 117386445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).