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

C11H18N2O4S — CID 43354102

IUPAC3-methyl-2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]butanoic acid
SMILESCC(C)C(NC(=O)CCN1CCSC1=O)C(=O)O
InChIInChI=1S/C11H18N2O4S/c1-7(2)9(10(15)16)12-8(14)3-4-13-5-6-18-11(13)17/h7,9H,3-6H2,1-2H3,(H,12,14)(H,15,16)
InChIKeyKOZQEQXIHKVNNG-UHFFFAOYSA-N
MW274.34 g/mol
LogP0.77
Rot. Bonds6

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

3-methyl-2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]butanoic acid (PubChem CID 43354102) has the molecular formula C11H18N2O4S and a molecular weight of 274.34 g/mol. Its IUPAC name is 3-methyl-2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]butanoic acid
PubChem CID43354102
Molecular FormulaC11H18N2O4S
Molecular Weight274.34 g/mol
Exact Mass274.10
IUPAC Name3-methyl-2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]butanoic acid
SMILESCC(C)C(NC(=O)CCN1CCSC1=O)C(=O)O
InChIInChI=1S/C11H18N2O4S/c1-7(2)9(10(15)16)12-8(14)3-4-13-5-6-18-11(13)17/h7,9H,3-6H2,1-2H3,(H,12,14)(H,15,16)
InChIKeyKOZQEQXIHKVNNG-UHFFFAOYSA-N
XLogP0.77
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 50.77
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-methyl-2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]butanoic acid?
The IUPAC name of 3-methyl-2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]butanoic acid (CID 43354102) is 3-methyl-2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]butanoic acid?
The canonical SMILES for 3-methyl-2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]butanoic acid is CC(C)C(NC(=O)CCN1CCSC1=O)C(=O)O.
What is the InChIKey of 3-methyl-2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]butanoic acid?
The InChIKey is KOZQEQXIHKVNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O4S/c1-7(2)9(10(15)16)12-8(14)3-4-13-5-6-18-11(13)17/h7,9H,3-6H2,1-2H3,(H,12,14)(H,15,16).
What are the key properties of 3-methyl-2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]butanoic acid?
3-methyl-2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]butanoic acid has a molecular weight of 274.34 g/mol, XLogP of 0.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]butanoic acid is sourced from PubChem (CID 43354102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).