3-[4-(2-oxo-1,3-thiazolidine-4-carbonyl)piperazin-1-yl]propanoic acid

C11H17N3O4S — CID 43522091

IUPAC3-[4-(2-oxo-1,3-thiazolidine-4-carbonyl)piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(C(=O)C2CSC(=O)N2)CC1
InChIInChI=1S/C11H17N3O4S/c15-9(16)1-2-13-3-5-14(6-4-13)10(17)8-7-19-11(18)12-8/h8H,1-7H2,(H,12,18)(H,15,16)
InChIKeyHPICVSAMQCMGNR-UHFFFAOYSA-N
MW287.34 g/mol
LogP-0.57
Rot. Bonds4

About 3-[4-(2-oxo-1,3-thiazolidine-4-carbonyl)piperazin-1-yl]propanoic acid

3-[4-(2-oxo-1,3-thiazolidine-4-carbonyl)piperazin-1-yl]propanoic acid (PubChem CID 43522091) has the molecular formula C11H17N3O4S and a molecular weight of 287.34 g/mol. Its IUPAC name is 3-[4-(2-oxo-1,3-thiazolidine-4-carbonyl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(2-oxo-1,3-thiazolidine-4-carbonyl)piperazin-1-yl]propanoic acid
PubChem CID43522091
Molecular FormulaC11H17N3O4S
Molecular Weight287.34 g/mol
Exact Mass287.09
IUPAC Name3-[4-(2-oxo-1,3-thiazolidine-4-carbonyl)piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(C(=O)C2CSC(=O)N2)CC1
InChIInChI=1S/C11H17N3O4S/c15-9(16)1-2-13-3-5-14(6-4-13)10(17)8-7-19-11(18)12-8/h8H,1-7H2,(H,12,18)(H,15,16)
InChIKeyHPICVSAMQCMGNR-UHFFFAOYSA-N
XLogP-0.57
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 5-0.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-oxo-1,3-thiazolidine-4-carbonyl)piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-(2-oxo-1,3-thiazolidine-4-carbonyl)piperazin-1-yl]propanoic acid (CID 43522091) is 3-[4-(2-oxo-1,3-thiazolidine-4-carbonyl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(2-oxo-1,3-thiazolidine-4-carbonyl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(2-oxo-1,3-thiazolidine-4-carbonyl)piperazin-1-yl]propanoic acid is O=C(O)CCN1CCN(C(=O)C2CSC(=O)N2)CC1.
What is the InChIKey of 3-[4-(2-oxo-1,3-thiazolidine-4-carbonyl)piperazin-1-yl]propanoic acid?
The InChIKey is HPICVSAMQCMGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4S/c15-9(16)1-2-13-3-5-14(6-4-13)10(17)8-7-19-11(18)12-8/h8H,1-7H2,(H,12,18)(H,15,16).
What are the key properties of 3-[4-(2-oxo-1,3-thiazolidine-4-carbonyl)piperazin-1-yl]propanoic acid?
3-[4-(2-oxo-1,3-thiazolidine-4-carbonyl)piperazin-1-yl]propanoic acid has a molecular weight of 287.34 g/mol, XLogP of -0.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-oxo-1,3-thiazolidine-4-carbonyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 43522091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).