3-(2-methoxypropanoylamino)thiolane-3-carboxylic acid

C9H15NO4S — CID 115910263

IUPAC3-(2-methoxypropanoylamino)thiolane-3-carboxylic acid
SMILESCOC(C)C(=O)NC1(C(=O)O)CCSC1
InChIInChI=1S/C9H15NO4S/c1-6(14-2)7(11)10-9(8(12)13)3-4-15-5-9/h6H,3-5H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyXJZQCZXKAMLGBE-UHFFFAOYSA-N
MW233.29 g/mol
LogP0.10
Rot. Bonds4

About 3-(2-methoxypropanoylamino)thiolane-3-carboxylic acid

3-(2-methoxypropanoylamino)thiolane-3-carboxylic acid (PubChem CID 115910263) has the molecular formula C9H15NO4S and a molecular weight of 233.29 g/mol. Its IUPAC name is 3-(2-methoxypropanoylamino)thiolane-3-carboxylic acid.

Molecular Properties

Compound Name3-(2-methoxypropanoylamino)thiolane-3-carboxylic acid
PubChem CID115910263
Molecular FormulaC9H15NO4S
Molecular Weight233.29 g/mol
Exact Mass233.07
IUPAC Name3-(2-methoxypropanoylamino)thiolane-3-carboxylic acid
SMILESCOC(C)C(=O)NC1(C(=O)O)CCSC1
InChIInChI=1S/C9H15NO4S/c1-6(14-2)7(11)10-9(8(12)13)3-4-15-5-9/h6H,3-5H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyXJZQCZXKAMLGBE-UHFFFAOYSA-N
XLogP0.10
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-(2,2,2-Trifluoroethoxy)acetyl]amino]thiolane-3-carboxylic acid
CID 103925871
3-[(2-Methoxyacetyl)amino]thiolane-3-carboxylic acid
CID 61685432
3-(Propanoylamino)thiolane-3-carboxylic acid
CID 61685472
3-[(2-Ethoxyacetyl)amino]thiolane-3-carboxylic acid
CID 61685635
3-(1,4-Dioxane-2-carbonylamino)thiolane-3-carboxylic acid
CID 61688906
3-(Ethoxycarbonylamino)thiolane-3-carboxylic acid
CID 61688930
3-[[2-(2-Methoxyethoxy)acetyl]amino]thiolane-3-carboxylic acid
CID 61689363
3-[[2-(2-Methoxyethylsulfanyl)acetyl]amino]thiolane-3-carboxylic acid
CID 61689427
3-(Propan-2-yloxycarbonylamino)thiolane-3-carboxylic acid
CID 61799110
3-(3-Methoxypropanoylamino)thiolane-3-carboxylic acid
CID 62590964
2-[[2-(2-Methoxyethylsulfanyl)acetyl]amino]-2-methylbutanoic acid
CID 79793266
3-(4-Methoxybutanoylamino)thiolane-3-carboxylic acid
CID 80363900

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxypropanoylamino)thiolane-3-carboxylic acid?
The IUPAC name of 3-(2-methoxypropanoylamino)thiolane-3-carboxylic acid (CID 115910263) is 3-(2-methoxypropanoylamino)thiolane-3-carboxylic acid.
What is the SMILES notation for 3-(2-methoxypropanoylamino)thiolane-3-carboxylic acid?
The canonical SMILES for 3-(2-methoxypropanoylamino)thiolane-3-carboxylic acid is COC(C)C(=O)NC1(C(=O)O)CCSC1.
What is the InChIKey of 3-(2-methoxypropanoylamino)thiolane-3-carboxylic acid?
The InChIKey is XJZQCZXKAMLGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO4S/c1-6(14-2)7(11)10-9(8(12)13)3-4-15-5-9/h6H,3-5H2,1-2H3,(H,10,11)(H,12,13).
What are the key properties of 3-(2-methoxypropanoylamino)thiolane-3-carboxylic acid?
3-(2-methoxypropanoylamino)thiolane-3-carboxylic acid has a molecular weight of 233.29 g/mol, XLogP of 0.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxypropanoylamino)thiolane-3-carboxylic acid is sourced from PubChem (CID 115910263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).