4-(2-acetamido-1,3-thiazol-4-yl)butanoic acid

C9H12N2O3S — CID 80656385

IUPAC4-(2-acetamido-1,3-thiazol-4-yl)butanoic acid
SMILESCC(=O)Nc1nc(CCCC(=O)O)cs1
InChIInChI=1S/C9H12N2O3S/c1-6(12)10-9-11-7(5-15-9)3-2-4-8(13)14/h5H,2-4H2,1H3,(H,13,14)(H,10,11,12)
InChIKeyMYYYJIHEASINLZ-UHFFFAOYSA-N
MW228.27 g/mol
LogP1.51
Rot. Bonds5

About 4-(2-acetamido-1,3-thiazol-4-yl)butanoic acid

4-(2-acetamido-1,3-thiazol-4-yl)butanoic acid (PubChem CID 80656385) has the molecular formula C9H12N2O3S and a molecular weight of 228.27 g/mol. Its IUPAC name is 4-(2-acetamido-1,3-thiazol-4-yl)butanoic acid.

Molecular Properties

Compound Name4-(2-acetamido-1,3-thiazol-4-yl)butanoic acid
PubChem CID80656385
Molecular FormulaC9H12N2O3S
Molecular Weight228.27 g/mol
Exact Mass228.06
IUPAC Name4-(2-acetamido-1,3-thiazol-4-yl)butanoic acid
SMILESCC(=O)Nc1nc(CCCC(=O)O)cs1
InChIInChI=1S/C9H12N2O3S/c1-6(12)10-9-11-7(5-15-9)3-2-4-8(13)14/h5H,2-4H2,1H3,(H,13,14)(H,10,11,12)
InChIKeyMYYYJIHEASINLZ-UHFFFAOYSA-N
XLogP1.51
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-1,3-thiazol-4-yl]butanoic acid
CID 80656217
4-[2-[[(Z)-2-methylpent-2-enoyl]amino]-1,3-thiazol-4-yl]butanoic acid
CID 80655533
4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]butanoic acid
CID 18671420
4-[2-(3-methylsulfonylpropanoylamino)-1,3-thiazol-4-yl]butanoic acid
CID 80656276
4-[2-[(2-ethoxyacetyl)amino]-1,3-thiazol-4-yl]butanoic acid
CID 80656491
4-[2-(4-methoxybutanoylamino)-1,3-thiazol-4-yl]butanoic acid
CID 80655638
4-[2-(pent-4-ynoylamino)-1,3-thiazol-4-yl]butanoic acid
CID 114028540
4-[2-(pyrrolidine-1-carbonylamino)-1,3-thiazol-4-yl]butanoic acid
CID 80655746
4-[2-(thiadiazole-5-carbonylamino)-1,3-thiazol-4-yl]butanoic acid
CID 80655852
4-[2-(thiophene-3-carbonylamino)-1,3-thiazol-4-yl]butanoic acid
CID 80656589
4-[2-[(4,5-dimethylthiophene-2-carbonyl)amino]-1,3-thiazol-4-yl]butanoic acid
CID 80655690
4-[2-(2,2,2-trifluoroethoxycarbonylamino)-1,3-thiazol-4-yl]butanoic acid
CID 80656087

Frequently Asked Questions

What is the IUPAC name of 4-(2-acetamido-1,3-thiazol-4-yl)butanoic acid?
The IUPAC name of 4-(2-acetamido-1,3-thiazol-4-yl)butanoic acid (CID 80656385) is 4-(2-acetamido-1,3-thiazol-4-yl)butanoic acid.
What is the SMILES notation for 4-(2-acetamido-1,3-thiazol-4-yl)butanoic acid?
The canonical SMILES for 4-(2-acetamido-1,3-thiazol-4-yl)butanoic acid is CC(=O)Nc1nc(CCCC(=O)O)cs1.
What is the InChIKey of 4-(2-acetamido-1,3-thiazol-4-yl)butanoic acid?
The InChIKey is MYYYJIHEASINLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3S/c1-6(12)10-9-11-7(5-15-9)3-2-4-8(13)14/h5H,2-4H2,1H3,(H,13,14)(H,10,11,12).
What are the key properties of 4-(2-acetamido-1,3-thiazol-4-yl)butanoic acid?
4-(2-acetamido-1,3-thiazol-4-yl)butanoic acid has a molecular weight of 228.27 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-acetamido-1,3-thiazol-4-yl)butanoic acid is sourced from PubChem (CID 80656385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).