3-methyl-2-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]butanoic acid

C10H16N2O4S — CID 43353905

IUPAC3-methyl-2-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]butanoic acid
SMILESCC(C)C(NC(=O)CN1CSCC1=O)C(=O)O
InChIInChI=1S/C10H16N2O4S/c1-6(2)9(10(15)16)11-7(13)3-12-5-17-4-8(12)14/h6,9H,3-5H2,1-2H3,(H,11,13)(H,15,16)
InChIKeyNEQMSQXHHQMKPX-UHFFFAOYSA-N
MW260.31 g/mol
LogP-0.26
Rot. Bonds5

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

3-methyl-2-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]butanoic acid (PubChem CID 43353905) has the molecular formula C10H16N2O4S and a molecular weight of 260.31 g/mol. Its IUPAC name is 3-methyl-2-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]butanoic acid
PubChem CID43353905
Molecular FormulaC10H16N2O4S
Molecular Weight260.31 g/mol
Exact Mass260.08
IUPAC Name3-methyl-2-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]butanoic acid
SMILESCC(C)C(NC(=O)CN1CSCC1=O)C(=O)O
InChIInChI=1S/C10H16N2O4S/c1-6(2)9(10(15)16)11-7(13)3-12-5-17-4-8(12)14/h6,9H,3-5H2,1-2H3,(H,11,13)(H,15,16)
InChIKeyNEQMSQXHHQMKPX-UHFFFAOYSA-N
XLogP-0.26
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]butanoic acid?
The IUPAC name of 3-methyl-2-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]butanoic acid (CID 43353905) is 3-methyl-2-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]butanoic acid is CC(C)C(NC(=O)CN1CSCC1=O)C(=O)O.
What is the InChIKey of 3-methyl-2-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]butanoic acid?
The InChIKey is NEQMSQXHHQMKPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O4S/c1-6(2)9(10(15)16)11-7(13)3-12-5-17-4-8(12)14/h6,9H,3-5H2,1-2H3,(H,11,13)(H,15,16).
What are the key properties of 3-methyl-2-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]butanoic acid?
3-methyl-2-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]butanoic acid has a molecular weight of 260.31 g/mol, XLogP of -0.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]butanoic acid is sourced from PubChem (CID 43353905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).