2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]propanoic acid

C9H14N2O4S — CID 43170867

IUPAC2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]propanoic acid
SMILESCC(NC(=O)CCN1CCSC1=O)C(=O)O
InChIInChI=1S/C9H14N2O4S/c1-6(8(13)14)10-7(12)2-3-11-4-5-16-9(11)15/h6H,2-5H2,1H3,(H,10,12)(H,13,14)
InChIKeyNCBZJEGUYZGHTC-UHFFFAOYSA-N
MW246.29 g/mol
LogP0.13
Rot. Bonds5

About 2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]propanoic acid

2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]propanoic acid (PubChem CID 43170867) has the molecular formula C9H14N2O4S and a molecular weight of 246.29 g/mol. Its IUPAC name is 2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]propanoic acid.

Molecular Properties

Compound Name2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]propanoic acid
PubChem CID43170867
Molecular FormulaC9H14N2O4S
Molecular Weight246.29 g/mol
Exact Mass246.07
IUPAC Name2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]propanoic acid
SMILESCC(NC(=O)CCN1CCSC1=O)C(=O)O
InChIInChI=1S/C9H14N2O4S/c1-6(8(13)14)10-7(12)2-3-11-4-5-16-9(11)15/h6H,2-5H2,1H3,(H,10,12)(H,13,14)
InChIKeyNCBZJEGUYZGHTC-UHFFFAOYSA-N
XLogP0.13
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 50.13
H-Bond Donors ≤ 52
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 2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]propanoic acid?
The IUPAC name of 2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]propanoic acid (CID 43170867) is 2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]propanoic acid.
What is the SMILES notation for 2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]propanoic acid?
The canonical SMILES for 2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]propanoic acid is CC(NC(=O)CCN1CCSC1=O)C(=O)O.
What is the InChIKey of 2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]propanoic acid?
The InChIKey is NCBZJEGUYZGHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O4S/c1-6(8(13)14)10-7(12)2-3-11-4-5-16-9(11)15/h6H,2-5H2,1H3,(H,10,12)(H,13,14).
What are the key properties of 2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]propanoic acid?
2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]propanoic acid has a molecular weight of 246.29 g/mol, XLogP of 0.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]propanoic acid is sourced from PubChem (CID 43170867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).