3-[ethyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]propanoic acid

C11H18N2O4S — CID 54898968

IUPAC3-[ethyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)CCN1CCSC1=O
InChIInChI=1S/C11H18N2O4S/c1-2-12(6-4-10(15)16)9(14)3-5-13-7-8-18-11(13)17/h2-8H2,1H3,(H,15,16)
InChIKeyPMDOSDHQZIIKCU-UHFFFAOYSA-N
MW274.34 g/mol
LogP0.87
Rot. Bonds7

About 3-[ethyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]propanoic acid

3-[ethyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]propanoic acid (PubChem CID 54898968) has the molecular formula C11H18N2O4S and a molecular weight of 274.34 g/mol. Its IUPAC name is 3-[ethyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[ethyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]propanoic acid
PubChem CID54898968
Molecular FormulaC11H18N2O4S
Molecular Weight274.34 g/mol
Exact Mass274.10
IUPAC Name3-[ethyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)CCN1CCSC1=O
InChIInChI=1S/C11H18N2O4S/c1-2-12(6-4-10(15)16)9(14)3-5-13-7-8-18-11(13)17/h2-8H2,1H3,(H,15,16)
InChIKeyPMDOSDHQZIIKCU-UHFFFAOYSA-N
XLogP0.87
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[ethyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]propanoic acid?
The IUPAC name of 3-[ethyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]propanoic acid (CID 54898968) is 3-[ethyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[ethyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]propanoic acid?
The canonical SMILES for 3-[ethyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]propanoic acid is CCN(CCC(=O)O)C(=O)CCN1CCSC1=O.
What is the InChIKey of 3-[ethyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]propanoic acid?
The InChIKey is PMDOSDHQZIIKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O4S/c1-2-12(6-4-10(15)16)9(14)3-5-13-7-8-18-11(13)17/h2-8H2,1H3,(H,15,16).
What are the key properties of 3-[ethyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]propanoic acid?
3-[ethyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]propanoic acid has a molecular weight of 274.34 g/mol, XLogP of 0.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]propanoic acid is sourced from PubChem (CID 54898968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).