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

C9H14N2O4S — CID 43354901

IUPAC3-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)CCN1CCSC1=O
InChIInChI=1S/C9H14N2O4S/c12-7(10-3-1-8(13)14)2-4-11-5-6-16-9(11)15/h1-6H2,(H,10,12)(H,13,14)
InChIKeyQMONGSQCUKQDQX-UHFFFAOYSA-N
MW246.29 g/mol
LogP0.14
Rot. Bonds6

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

3-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]propanoic acid (PubChem CID 43354901) has the molecular formula C9H14N2O4S and a molecular weight of 246.29 g/mol. Its IUPAC name is 3-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]propanoic acid
PubChem CID43354901
Molecular FormulaC9H14N2O4S
Molecular Weight246.29 g/mol
Exact Mass246.07
IUPAC Name3-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)CCN1CCSC1=O
InChIInChI=1S/C9H14N2O4S/c12-7(10-3-1-8(13)14)2-4-11-5-6-16-9(11)15/h1-6H2,(H,10,12)(H,13,14)
InChIKeyQMONGSQCUKQDQX-UHFFFAOYSA-N
XLogP0.14
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 50.14
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 3-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]propanoic acid?
The IUPAC name of 3-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]propanoic acid (CID 43354901) is 3-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]propanoic acid.
What is the SMILES notation for 3-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]propanoic acid?
The canonical SMILES for 3-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]propanoic acid is O=C(O)CCNC(=O)CCN1CCSC1=O.
What is the InChIKey of 3-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]propanoic acid?
The InChIKey is QMONGSQCUKQDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O4S/c12-7(10-3-1-8(13)14)2-4-11-5-6-16-9(11)15/h1-6H2,(H,10,12)(H,13,14).
What are the key properties of 3-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]propanoic acid?
3-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]propanoic acid has a molecular weight of 246.29 g/mol, XLogP of 0.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]propanoic acid is sourced from PubChem (CID 43354901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).