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

C12H15NO5S — CID 117459443

IUPAC3-amino-2-[3-(1,1-dioxothietan-3-yl)oxyphenyl]propanoic acid
SMILESNCC(C(=O)O)c1cccc(OC2CS(=O)(=O)C2)c1
InChIInChI=1S/C12H15NO5S/c13-5-11(12(14)15)8-2-1-3-9(4-8)18-10-6-19(16,17)7-10/h1-4,10-11H,5-7,13H2,(H,14,15)
InChIKeyNXZBHAFSDSSNEU-UHFFFAOYSA-N
MW285.32 g/mol
LogP-0.01
Rot. Bonds5

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

3-amino-2-[3-(1,1-dioxothietan-3-yl)oxyphenyl]propanoic acid (PubChem CID 117459443) has the molecular formula C12H15NO5S and a molecular weight of 285.32 g/mol. Its IUPAC name is 3-amino-2-[3-(1,1-dioxothietan-3-yl)oxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-amino-2-[3-(1,1-dioxothietan-3-yl)oxyphenyl]propanoic acid
PubChem CID117459443
Molecular FormulaC12H15NO5S
Molecular Weight285.32 g/mol
Exact Mass285.07
IUPAC Name3-amino-2-[3-(1,1-dioxothietan-3-yl)oxyphenyl]propanoic acid
SMILESNCC(C(=O)O)c1cccc(OC2CS(=O)(=O)C2)c1
InChIInChI=1S/C12H15NO5S/c13-5-11(12(14)15)8-2-1-3-9(4-8)18-10-6-19(16,17)7-10/h1-4,10-11H,5-7,13H2,(H,14,15)
InChIKeyNXZBHAFSDSSNEU-UHFFFAOYSA-N
XLogP-0.01
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 ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-2-[3-(1-methylpiperidin-4-yl)oxyphenyl]propanoic acid
CID 117446398
3-[3-(1,1-dioxothietan-3-yl)oxyphenyl]-2-methylpropanoic acid
CID 117457795
3-amino-2-(4-cyclopentyloxyphenyl)propanoic acid
CID 117376397
(2S)-2-amino-2-(3-cyclopentyloxyphenyl)acetic acid
CID 66513071
2-amino-1-(3-cyclohexyloxyphenyl)ethanol
CID 83824323
3-amino-2-[3-(1-methoxyethyl)phenyl]propanoic acid
CID 117116164
3-amino-2-[3-(oxan-4-yl)phenyl]propanoic acid
CID 117376394
(1R)-1-(3-cyclopentyloxyphenyl)ethane-1,2-diamine
CID 66517730
3-amino-2-(4-cyclopropyloxy-3-methoxyphenyl)propanoic acid
CID 117381015
5-amino-2-(3-methoxyphenyl)pentanoic acid
CID 112511837
3-amino-2-[4-methoxy-3-(1-methylazetidin-3-yl)oxyphenyl]propanoic acid
CID 117450025
5-[3-(1,1-dioxothietan-3-yl)oxyphenyl]pyrrolidine-3-carboxylic acid
CID 117496212

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[3-(1,1-dioxothietan-3-yl)oxyphenyl]propanoic acid?
The IUPAC name of 3-amino-2-[3-(1,1-dioxothietan-3-yl)oxyphenyl]propanoic acid (CID 117459443) is 3-amino-2-[3-(1,1-dioxothietan-3-yl)oxyphenyl]propanoic acid.
What is the SMILES notation for 3-amino-2-[3-(1,1-dioxothietan-3-yl)oxyphenyl]propanoic acid?
The canonical SMILES for 3-amino-2-[3-(1,1-dioxothietan-3-yl)oxyphenyl]propanoic acid is NCC(C(=O)O)c1cccc(OC2CS(=O)(=O)C2)c1.
What is the InChIKey of 3-amino-2-[3-(1,1-dioxothietan-3-yl)oxyphenyl]propanoic acid?
The InChIKey is NXZBHAFSDSSNEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5S/c13-5-11(12(14)15)8-2-1-3-9(4-8)18-10-6-19(16,17)7-10/h1-4,10-11H,5-7,13H2,(H,14,15).
What are the key properties of 3-amino-2-[3-(1,1-dioxothietan-3-yl)oxyphenyl]propanoic acid?
3-amino-2-[3-(1,1-dioxothietan-3-yl)oxyphenyl]propanoic acid has a molecular weight of 285.32 g/mol, XLogP of -0.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[3-(1,1-dioxothietan-3-yl)oxyphenyl]propanoic acid is sourced from PubChem (CID 117459443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).