4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]butanoic acid

C10H16N2O4S — CID 43355155

IUPAC4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)CCN1CCSC1=O
InChIInChI=1S/C10H16N2O4S/c13-8(11-4-1-2-9(14)15)3-5-12-6-7-17-10(12)16/h1-7H2,(H,11,13)(H,14,15)
InChIKeyMDPFQCFBDHSPQW-UHFFFAOYSA-N
MW260.31 g/mol
LogP0.53
Rot. Bonds7

About 4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]butanoic acid

4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]butanoic acid (PubChem CID 43355155) has the molecular formula C10H16N2O4S and a molecular weight of 260.31 g/mol. Its IUPAC name is 4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]butanoic acid.

Molecular Properties

Compound Name4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]butanoic acid
PubChem CID43355155
Molecular FormulaC10H16N2O4S
Molecular Weight260.31 g/mol
Exact Mass260.08
IUPAC Name4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)CCN1CCSC1=O
InChIInChI=1S/C10H16N2O4S/c13-8(11-4-1-2-9(14)15)3-5-12-6-7-17-10(12)16/h1-7H2,(H,11,13)(H,14,15)
InChIKeyMDPFQCFBDHSPQW-UHFFFAOYSA-N
XLogP0.53
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]butanoic acid?
The IUPAC name of 4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]butanoic acid (CID 43355155) is 4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]butanoic acid.
What is the SMILES notation for 4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]butanoic acid?
The canonical SMILES for 4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]butanoic acid is O=C(O)CCCNC(=O)CCN1CCSC1=O.
What is the InChIKey of 4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]butanoic acid?
The InChIKey is MDPFQCFBDHSPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O4S/c13-8(11-4-1-2-9(14)15)3-5-12-6-7-17-10(12)16/h1-7H2,(H,11,13)(H,14,15).
What are the key properties of 4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]butanoic acid?
4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]butanoic acid has a molecular weight of 260.31 g/mol, XLogP of 0.53, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]butanoic acid is sourced from PubChem (CID 43355155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).