2-[(4-bromo-1,3-thiazol-2-yl)amino]-2-ethylbutanoic acid

C9H13BrN2O2S — CID 79806488

IUPAC2-[(4-bromo-1,3-thiazol-2-yl)amino]-2-ethylbutanoic acid
SMILESCCC(CC)(Nc1nc(Br)cs1)C(=O)O
InChIInChI=1S/C9H13BrN2O2S/c1-3-9(4-2,7(13)14)12-8-11-6(10)5-15-8/h5H,3-4H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyOMJSUZIJYCLRAM-UHFFFAOYSA-N
MW293.19 g/mol
LogP2.96
Rot. Bonds5

About 2-[(4-bromo-1,3-thiazol-2-yl)amino]-2-ethylbutanoic acid

2-[(4-bromo-1,3-thiazol-2-yl)amino]-2-ethylbutanoic acid (PubChem CID 79806488) has the molecular formula C9H13BrN2O2S and a molecular weight of 293.19 g/mol. Its IUPAC name is 2-[(4-bromo-1,3-thiazol-2-yl)amino]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[(4-bromo-1,3-thiazol-2-yl)amino]-2-ethylbutanoic acid
PubChem CID79806488
Molecular FormulaC9H13BrN2O2S
Molecular Weight293.19 g/mol
Exact Mass291.99
IUPAC Name2-[(4-bromo-1,3-thiazol-2-yl)amino]-2-ethylbutanoic acid
SMILESCCC(CC)(Nc1nc(Br)cs1)C(=O)O
InChIInChI=1S/C9H13BrN2O2S/c1-3-9(4-2,7(13)14)12-8-11-6(10)5-15-8/h5H,3-4H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyOMJSUZIJYCLRAM-UHFFFAOYSA-N
XLogP2.96
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.19
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-N-(4-bromo-1,3-thiazol-2-yl)-2-ethylbutane-1,2-diamine
CID 79400035
4-bromo-N-(2,3,3-trimethylbutan-2-yl)-1,3-thiazol-2-amine
CID 130692959
1-N-(4-bromo-1,3-thiazol-2-yl)-2-methylpropane-1,2-diamine
CID 115303713
2-[(4-bromo-1,3-thiazol-2-yl)amino]propanoic acid
CID 79399326
3-[(4-bromo-1,3-thiazol-2-yl)amino]-2,2-dimethylpropanamide
CID 106277959
2-[[(4-bromo-1,3-thiazol-2-yl)amino]methyl]pentanoic acid
CID 79398970
2-[(4-bromo-1,3-thiazol-2-yl)amino]-N-propylpropanamide
CID 79399138
2-[2-(3-ethylpentan-3-ylamino)-1,3-thiazol-4-yl]acetic acid
CID 80576122
6-[(4-bromo-1,3-thiazol-2-yl)amino]hexanoic acid
CID 79400565
6-[(4-bromo-1,3-thiazol-2-yl)amino]-2-methylheptanoic acid
CID 79399334
methyl 2-[(4-bromo-1,3-thiazol-2-yl)amino]propanoate
CID 79398752
3-(4-bromo-1,3-thiazol-2-yl)-3-(dimethylamino)propanoic acid
CID 175719246

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-1,3-thiazol-2-yl)amino]-2-ethylbutanoic acid?
The IUPAC name of 2-[(4-bromo-1,3-thiazol-2-yl)amino]-2-ethylbutanoic acid (CID 79806488) is 2-[(4-bromo-1,3-thiazol-2-yl)amino]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[(4-bromo-1,3-thiazol-2-yl)amino]-2-ethylbutanoic acid?
The canonical SMILES for 2-[(4-bromo-1,3-thiazol-2-yl)amino]-2-ethylbutanoic acid is CCC(CC)(Nc1nc(Br)cs1)C(=O)O.
What is the InChIKey of 2-[(4-bromo-1,3-thiazol-2-yl)amino]-2-ethylbutanoic acid?
The InChIKey is OMJSUZIJYCLRAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O2S/c1-3-9(4-2,7(13)14)12-8-11-6(10)5-15-8/h5H,3-4H2,1-2H3,(H,11,12)(H,13,14).
What are the key properties of 2-[(4-bromo-1,3-thiazol-2-yl)amino]-2-ethylbutanoic acid?
2-[(4-bromo-1,3-thiazol-2-yl)amino]-2-ethylbutanoic acid has a molecular weight of 293.19 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-1,3-thiazol-2-yl)amino]-2-ethylbutanoic acid is sourced from PubChem (CID 79806488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).