3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]-(2-methylpropyl)amino]propanoic acid

C17H19ClN2O3S — CID 119190569

IUPAC3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]-(2-methylpropyl)amino]propanoic acid
SMILESCC(C)CN(CCC(=O)O)C(=O)c1csc(-c2ccccc2Cl)n1
InChIInChI=1S/C17H19ClN2O3S/c1-11(2)9-20(8-7-15(21)22)17(23)14-10-24-16(19-14)12-5-3-4-6-13(12)18/h3-6,10-11H,7-9H2,1-2H3,(H,21,22)
InChIKeyVKFUZHFWHDYNMR-UHFFFAOYSA-N
MW366.87 g/mol
LogP4.04
Rot. Bonds7

About 3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]-(2-methylpropyl)amino]propanoic acid

3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]-(2-methylpropyl)amino]propanoic acid (PubChem CID 119190569) has the molecular formula C17H19ClN2O3S and a molecular weight of 366.87 g/mol. Its IUPAC name is 3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]-(2-methylpropyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]-(2-methylpropyl)amino]propanoic acid
PubChem CID119190569
Molecular FormulaC17H19ClN2O3S
Molecular Weight366.87 g/mol
Exact Mass366.08
IUPAC Name3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]-(2-methylpropyl)amino]propanoic acid
SMILESCC(C)CN(CCC(=O)O)C(=O)c1csc(-c2ccccc2Cl)n1
InChIInChI=1S/C17H19ClN2O3S/c1-11(2)9-20(8-7-15(21)22)17(23)14-10-24-16(19-14)12-5-3-4-6-13(12)18/h3-6,10-11H,7-9H2,1-2H3,(H,21,22)
InChIKeyVKFUZHFWHDYNMR-UHFFFAOYSA-N
XLogP4.04
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.87
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]-ethylamino]propanoic acid
CID 119191537
N-benzyl-2-(2-chlorophenyl)-N-(2-hydroxypropyl)-1,3-thiazole-4-carboxamide
CID 167914091
3-[[2-[(2-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]-(2-methylpropyl)amino]propanoic acid
CID 119190688
3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]-(oxan-4-yl)amino]propanoic acid
CID 122146301
5-(2-chlorophenyl)-N-(2-methylpropyl)-N-(3-oxo-3-piperidin-1-ylpropyl)-1,2-oxazole-3-carboxamide
CID 42822924
2-(2-chlorophenyl)-N-[2-(methylamino)propyl]-1,3-thiazole-4-carboxamide
CID 120832699
N-(3-aminobutyl)-2-(2-chlorophenyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 119496538
3-[2-methylpropyl(1,3-thiazole-4-carbonyl)amino]propanoic acid
CID 119190716
3-[[2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carbonyl]-ethylamino]propanoic acid
CID 119191125
3-[[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-propan-2-ylamino]propanoic acid
CID 119207587
3-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)-(2-methylpropyl)amino]propanoic acid
CID 119190217
3-[2-methylpropyl-(4-phenoxypyridine-2-carbonyl)amino]propanoic acid
CID 120516393

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]-(2-methylpropyl)amino]propanoic acid?
The IUPAC name of 3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]-(2-methylpropyl)amino]propanoic acid (CID 119190569) is 3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]-(2-methylpropyl)amino]propanoic acid.
What is the SMILES notation for 3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]-(2-methylpropyl)amino]propanoic acid?
The canonical SMILES for 3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]-(2-methylpropyl)amino]propanoic acid is CC(C)CN(CCC(=O)O)C(=O)c1csc(-c2ccccc2Cl)n1.
What is the InChIKey of 3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]-(2-methylpropyl)amino]propanoic acid?
The InChIKey is VKFUZHFWHDYNMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O3S/c1-11(2)9-20(8-7-15(21)22)17(23)14-10-24-16(19-14)12-5-3-4-6-13(12)18/h3-6,10-11H,7-9H2,1-2H3,(H,21,22).
What are the key properties of 3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]-(2-methylpropyl)amino]propanoic acid?
3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]-(2-methylpropyl)amino]propanoic acid has a molecular weight of 366.87 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]-(2-methylpropyl)amino]propanoic acid is sourced from PubChem (CID 119190569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).