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

C14H15NO2S — CID 116967222

IUPAC3-methyl-2-(4-phenyl-1,3-thiazol-2-yl)butanoic acid
SMILESCC(C)C(C(=O)O)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C14H15NO2S/c1-9(2)12(14(16)17)13-15-11(8-18-13)10-6-4-3-5-7-10/h3-9,12H,1-2H3,(H,16,17)
InChIKeyMPZVZDANNRTFHC-UHFFFAOYSA-N
MW261.35 g/mol
LogP3.63
Rot. Bonds4

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

3-methyl-2-(4-phenyl-1,3-thiazol-2-yl)butanoic acid (PubChem CID 116967222) has the molecular formula C14H15NO2S and a molecular weight of 261.35 g/mol. Its IUPAC name is 3-methyl-2-(4-phenyl-1,3-thiazol-2-yl)butanoic acid.

Molecular Properties

Compound Name3-methyl-2-(4-phenyl-1,3-thiazol-2-yl)butanoic acid
PubChem CID116967222
Molecular FormulaC14H15NO2S
Molecular Weight261.35 g/mol
Exact Mass261.08
IUPAC Name3-methyl-2-(4-phenyl-1,3-thiazol-2-yl)butanoic acid
SMILESCC(C)C(C(=O)O)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C14H15NO2S/c1-9(2)12(14(16)17)13-15-11(8-18-13)10-6-4-3-5-7-10/h3-9,12H,1-2H3,(H,16,17)
InChIKeyMPZVZDANNRTFHC-UHFFFAOYSA-N
XLogP3.63
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-phenyl-2-propan-2-yl-1,3-thiazole
CID 604821
3-methyl-2-(4-phenyl-1,3-thiazol-2-yl)butan-1-ol
CID 116967334
1,1-diethyl-3-[(1S)-1-(4-phenyl-1,3-thiazol-2-yl)ethyl]urea
CID 95760758
3-amino-2-methyl-N-[1-(4-phenyl-1,3-thiazol-2-yl)ethyl]butanamide
CID 120500624
3-(2-propan-2-yl-1,3-thiazol-4-yl)benzoic acid
CID 55165398
3-(4-phenyl-1,3-thiazol-2-yl)butan-1-amine
CID 116965041
2-[(4-phenyl-1,3-thiazol-2-yl)amino]butanoic acid
CID 43627750
2-[1-(4-phenyl-1,3-thiazol-2-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 119184553
4-[1-(4-phenyl-1,3-thiazol-2-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120673541
8-oxo-N-[(1S)-1-(4-phenyl-1,3-thiazol-2-yl)ethyl]nonanamide
CID 97089517
4-[1-(4-phenyl-1,3-thiazol-2-yl)ethylamino]cyclohexane-1-carboxylic acid
CID 122031112
3-[methyl-[1-(4-phenyl-1,3-thiazol-2-yl)ethylcarbamoyl]amino]propanoic acid
CID 122001267

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(4-phenyl-1,3-thiazol-2-yl)butanoic acid?
The IUPAC name of 3-methyl-2-(4-phenyl-1,3-thiazol-2-yl)butanoic acid (CID 116967222) is 3-methyl-2-(4-phenyl-1,3-thiazol-2-yl)butanoic acid.
What is the SMILES notation for 3-methyl-2-(4-phenyl-1,3-thiazol-2-yl)butanoic acid?
The canonical SMILES for 3-methyl-2-(4-phenyl-1,3-thiazol-2-yl)butanoic acid is CC(C)C(C(=O)O)c1nc(-c2ccccc2)cs1.
What is the InChIKey of 3-methyl-2-(4-phenyl-1,3-thiazol-2-yl)butanoic acid?
The InChIKey is MPZVZDANNRTFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2S/c1-9(2)12(14(16)17)13-15-11(8-18-13)10-6-4-3-5-7-10/h3-9,12H,1-2H3,(H,16,17).
What are the key properties of 3-methyl-2-(4-phenyl-1,3-thiazol-2-yl)butanoic acid?
3-methyl-2-(4-phenyl-1,3-thiazol-2-yl)butanoic acid has a molecular weight of 261.35 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(4-phenyl-1,3-thiazol-2-yl)butanoic acid is sourced from PubChem (CID 116967222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).