3-[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]propanoic acid

C11H17NO2S — CID 103485574

IUPAC3-[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]propanoic acid
SMILESCC(C)(C)Cc1nc(CCC(=O)O)cs1
InChIInChI=1S/C11H17NO2S/c1-11(2,3)6-9-12-8(7-15-9)4-5-10(13)14/h7H,4-6H2,1-3H3,(H,13,14)
InChIKeyGPZJEZTXECIGSZ-UHFFFAOYSA-N
MW227.33 g/mol
LogP2.75
Rot. Bonds4

About 3-[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]propanoic acid

3-[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]propanoic acid (PubChem CID 103485574) has the molecular formula C11H17NO2S and a molecular weight of 227.33 g/mol. Its IUPAC name is 3-[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]propanoic acid
PubChem CID103485574
Molecular FormulaC11H17NO2S
Molecular Weight227.33 g/mol
Exact Mass227.10
IUPAC Name3-[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]propanoic acid
SMILESCC(C)(C)Cc1nc(CCC(=O)O)cs1
InChIInChI=1S/C11H17NO2S/c1-11(2,3)6-9-12-8(7-15-9)4-5-10(13)14/h7H,4-6H2,1-3H3,(H,13,14)
InChIKeyGPZJEZTXECIGSZ-UHFFFAOYSA-N
XLogP2.75
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]acetic acid
CID 63892978
ethyl 3-[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]propanoate
CID 103485384
3-(4-ethyl-1,3-thiazol-2-yl)propanoic acid
CID 39237748
4-(4-ethyl-1,3-thiazol-2-yl)-3,3-dimethylbutanoic acid
CID 116968711
3-[2-(2-cyanopropan-2-yl)-1,3-thiazol-4-yl]propanoic acid
CID 103485638
2-[2-(3,3-dimethylbutyl)-1,3-thiazol-4-yl]acetic acid
CID 59238394
3-[2-(thian-4-ylmethyl)-1,3-thiazol-4-yl]propanoic acid
CID 115088202
3-[2-(2-ethylbutylamino)-1,3-thiazol-4-yl]propanoic acid
CID 103488722
3-[2-(6-methoxypyrimidin-4-yl)-1,3-thiazol-4-yl]propanoic acid
CID 103485597
3-[2-(2-methylpentan-2-ylamino)-1,3-thiazol-4-yl]propanoic acid
CID 103488595
3-[2-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]propanoic acid
CID 82120518
3-(4-bromo-1,3-thiazol-2-yl)propanoic acid
CID 83692808

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]propanoic acid?
The IUPAC name of 3-[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]propanoic acid (CID 103485574) is 3-[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]propanoic acid?
The canonical SMILES for 3-[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]propanoic acid is CC(C)(C)Cc1nc(CCC(=O)O)cs1.
What is the InChIKey of 3-[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]propanoic acid?
The InChIKey is GPZJEZTXECIGSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2S/c1-11(2,3)6-9-12-8(7-15-9)4-5-10(13)14/h7H,4-6H2,1-3H3,(H,13,14).
What are the key properties of 3-[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]propanoic acid?
3-[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]propanoic acid has a molecular weight of 227.33 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]propanoic acid is sourced from PubChem (CID 103485574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).