4-[2-(3-methylsulfonylpropanoylamino)-1,3-thiazol-4-yl]butanoic acid

C11H16N2O5S2 — CID 80656276

IUPAC4-[2-(3-methylsulfonylpropanoylamino)-1,3-thiazol-4-yl]butanoic acid
SMILESCS(=O)(=O)CCC(=O)Nc1nc(CCCC(=O)O)cs1
InChIInChI=1S/C11H16N2O5S2/c1-20(17,18)6-5-9(14)13-11-12-8(7-19-11)3-2-4-10(15)16/h7H,2-6H2,1H3,(H,15,16)(H,12,13,14)
InChIKeySVQFJNSVMYIWQN-UHFFFAOYSA-N
MW320.39 g/mol
LogP0.92
Rot. Bonds8

About 4-[2-(3-methylsulfonylpropanoylamino)-1,3-thiazol-4-yl]butanoic acid

4-[2-(3-methylsulfonylpropanoylamino)-1,3-thiazol-4-yl]butanoic acid (PubChem CID 80656276) has the molecular formula C11H16N2O5S2 and a molecular weight of 320.39 g/mol. Its IUPAC name is 4-[2-(3-methylsulfonylpropanoylamino)-1,3-thiazol-4-yl]butanoic acid.

Molecular Properties

Compound Name4-[2-(3-methylsulfonylpropanoylamino)-1,3-thiazol-4-yl]butanoic acid
PubChem CID80656276
Molecular FormulaC11H16N2O5S2
Molecular Weight320.39 g/mol
Exact Mass320.05
IUPAC Name4-[2-(3-methylsulfonylpropanoylamino)-1,3-thiazol-4-yl]butanoic acid
SMILESCS(=O)(=O)CCC(=O)Nc1nc(CCCC(=O)O)cs1
InChIInChI=1S/C11H16N2O5S2/c1-20(17,18)6-5-9(14)13-11-12-8(7-19-11)3-2-4-10(15)16/h7H,2-6H2,1H3,(H,15,16)(H,12,13,14)
InChIKeySVQFJNSVMYIWQN-UHFFFAOYSA-N
XLogP0.92
TPSA113.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(2-acetamido-1,3-thiazol-4-yl)butanoic acid
CID 80656385
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-[(2-ethoxyacetyl)amino]-1,3-thiazol-4-yl]butanoic acid
CID 80656491
4-[2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-1,3-thiazol-4-yl]butanoic acid
CID 80656217
4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]butanoic acid
CID 18671420
4-[[4-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]carbamoylamino]butanoic acid
CID 122087221
4-[2-(thiophen-2-ylsulfonylamino)-1,3-thiazol-4-yl]butanoic acid
CID 80655544
4-[2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-1,3-thiazol-4-yl]butanoic acid
CID 80655639
4-[2-(thiophene-3-carbonylamino)-1,3-thiazol-4-yl]butanoic acid
CID 80656589
4-[2-(benzylcarbamoylamino)-1,3-thiazol-4-yl]butanoic acid
CID 18322950
4-[2-[[(Z)-2-methylpent-2-enoyl]amino]-1,3-thiazol-4-yl]butanoic acid
CID 80655533

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-methylsulfonylpropanoylamino)-1,3-thiazol-4-yl]butanoic acid?
The IUPAC name of 4-[2-(3-methylsulfonylpropanoylamino)-1,3-thiazol-4-yl]butanoic acid (CID 80656276) is 4-[2-(3-methylsulfonylpropanoylamino)-1,3-thiazol-4-yl]butanoic acid.
What is the SMILES notation for 4-[2-(3-methylsulfonylpropanoylamino)-1,3-thiazol-4-yl]butanoic acid?
The canonical SMILES for 4-[2-(3-methylsulfonylpropanoylamino)-1,3-thiazol-4-yl]butanoic acid is CS(=O)(=O)CCC(=O)Nc1nc(CCCC(=O)O)cs1.
What is the InChIKey of 4-[2-(3-methylsulfonylpropanoylamino)-1,3-thiazol-4-yl]butanoic acid?
The InChIKey is SVQFJNSVMYIWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O5S2/c1-20(17,18)6-5-9(14)13-11-12-8(7-19-11)3-2-4-10(15)16/h7H,2-6H2,1H3,(H,15,16)(H,12,13,14).
What are the key properties of 4-[2-(3-methylsulfonylpropanoylamino)-1,3-thiazol-4-yl]butanoic acid?
4-[2-(3-methylsulfonylpropanoylamino)-1,3-thiazol-4-yl]butanoic acid has a molecular weight of 320.39 g/mol, XLogP of 0.92, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-methylsulfonylpropanoylamino)-1,3-thiazol-4-yl]butanoic acid is sourced from PubChem (CID 80656276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).