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

C9H15NO4S — CID 62590964

IUPAC3-(3-methoxypropanoylamino)thiolane-3-carboxylic acid
SMILESCOCCC(=O)NC1(C(=O)O)CCSC1
InChIInChI=1S/C9H15NO4S/c1-14-4-2-7(11)10-9(8(12)13)3-5-15-6-9/h2-6H2,1H3,(H,10,11)(H,12,13)
InChIKeyMPUDTEAFRZBSAQ-UHFFFAOYSA-N
MW233.29 g/mol
LogP0.10
Rot. Bonds5

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

3-(3-methoxypropanoylamino)thiolane-3-carboxylic acid (PubChem CID 62590964) has the molecular formula C9H15NO4S and a molecular weight of 233.29 g/mol. Its IUPAC name is 3-(3-methoxypropanoylamino)thiolane-3-carboxylic acid.

Molecular Properties

Compound Name3-(3-methoxypropanoylamino)thiolane-3-carboxylic acid
PubChem CID62590964
Molecular FormulaC9H15NO4S
Molecular Weight233.29 g/mol
Exact Mass233.07
IUPAC Name3-(3-methoxypropanoylamino)thiolane-3-carboxylic acid
SMILESCOCCC(=O)NC1(C(=O)O)CCSC1
InChIInChI=1S/C9H15NO4S/c1-14-4-2-7(11)10-9(8(12)13)3-5-15-6-9/h2-6H2,1H3,(H,10,11)(H,12,13)
InChIKeyMPUDTEAFRZBSAQ-UHFFFAOYSA-N
XLogP0.10
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
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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Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxypropanoylamino)thiolane-3-carboxylic acid?
The IUPAC name of 3-(3-methoxypropanoylamino)thiolane-3-carboxylic acid (CID 62590964) is 3-(3-methoxypropanoylamino)thiolane-3-carboxylic acid.
What is the SMILES notation for 3-(3-methoxypropanoylamino)thiolane-3-carboxylic acid?
The canonical SMILES for 3-(3-methoxypropanoylamino)thiolane-3-carboxylic acid is COCCC(=O)NC1(C(=O)O)CCSC1.
What is the InChIKey of 3-(3-methoxypropanoylamino)thiolane-3-carboxylic acid?
The InChIKey is MPUDTEAFRZBSAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO4S/c1-14-4-2-7(11)10-9(8(12)13)3-5-15-6-9/h2-6H2,1H3,(H,10,11)(H,12,13).
What are the key properties of 3-(3-methoxypropanoylamino)thiolane-3-carboxylic acid?
3-(3-methoxypropanoylamino)thiolane-3-carboxylic acid has a molecular weight of 233.29 g/mol, XLogP of 0.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxypropanoylamino)thiolane-3-carboxylic acid is sourced from PubChem (CID 62590964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).