3-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoic acid

C12H18N2O4S — CID 43360927

IUPAC3-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoic acid
SMILESCc1csc(=O)n1CCCC(=O)NC(C)CC(=O)O
InChIInChI=1S/C12H18N2O4S/c1-8(6-11(16)17)13-10(15)4-3-5-14-9(2)7-19-12(14)18/h7-8H,3-6H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyROOIPWHNCZAXMU-UHFFFAOYSA-N
MW286.35 g/mol
LogP0.98
Rot. Bonds7

About 3-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoic acid

3-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoic acid (PubChem CID 43360927) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is 3-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoic acid.

Molecular Properties

Compound Name3-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoic acid
PubChem CID43360927
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name3-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoic acid
SMILESCc1csc(=O)n1CCCC(=O)NC(C)CC(=O)O
InChIInChI=1S/C12H18N2O4S/c1-8(6-11(16)17)13-10(15)4-3-5-14-9(2)7-19-12(14)18/h7-8H,3-6H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyROOIPWHNCZAXMU-UHFFFAOYSA-N
XLogP0.98
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 3-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]propanoate
CID 40211526
4-[Methyl-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoyl]amino]butanoic acid
CID 43172432
6-[4-(4-Methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]hexanoic acid
CID 43352932
2-[4-(4-Methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]-4-methylsulfanylbutanoic acid
CID 43353475
3-Methyl-2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoic acid
CID 43354048
2-[4-(4-Methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]acetic acid
CID 43354497
3-[4-(4-Methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]propanoic acid
CID 43354844
3-[[2-(4-Methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]propanoic acid
CID 43354850
4-[4-(4-Methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoic acid
CID 43355099
4-[[2-(4-Methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]butanoic acid
CID 43355104
2-[4-(4-Methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]propanoic acid
CID 43355363
4-Amino-2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]-4-oxobutanoic acid
CID 43357150

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoic acid?
The IUPAC name of 3-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoic acid (CID 43360927) is 3-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoic acid.
What is the SMILES notation for 3-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoic acid?
The canonical SMILES for 3-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoic acid is Cc1csc(=O)n1CCCC(=O)NC(C)CC(=O)O.
What is the InChIKey of 3-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoic acid?
The InChIKey is ROOIPWHNCZAXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-8(6-11(16)17)13-10(15)4-3-5-14-9(2)7-19-12(14)18/h7-8H,3-6H2,1-2H3,(H,13,15)(H,16,17).
What are the key properties of 3-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoic acid?
3-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoic acid has a molecular weight of 286.35 g/mol, XLogP of 0.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoic acid is sourced from PubChem (CID 43360927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).