2-methyl-3-oxo-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methylamino]propanoic acid

C9H9F3N2O3S — CID 122065646

IUPAC2-methyl-3-oxo-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methylamino]propanoic acid
SMILESCC(C(=O)O)C(=O)NCc1nc(C(F)(F)F)cs1
InChIInChI=1S/C9H9F3N2O3S/c1-4(8(16)17)7(15)13-2-6-14-5(3-18-6)9(10,11)12/h3-4H,2H2,1H3,(H,13,15)(H,16,17)
InChIKeyNOFUUWDUHKQXLP-UHFFFAOYSA-N
MW282.24 g/mol
LogP1.50
Rot. Bonds4

About 2-methyl-3-oxo-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methylamino]propanoic acid

2-methyl-3-oxo-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methylamino]propanoic acid (PubChem CID 122065646) has the molecular formula C9H9F3N2O3S and a molecular weight of 282.24 g/mol. Its IUPAC name is 2-methyl-3-oxo-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methylamino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-oxo-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methylamino]propanoic acid
PubChem CID122065646
Molecular FormulaC9H9F3N2O3S
Molecular Weight282.24 g/mol
Exact Mass282.03
IUPAC Name2-methyl-3-oxo-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methylamino]propanoic acid
SMILESCC(C(=O)O)C(=O)NCc1nc(C(F)(F)F)cs1
InChIInChI=1S/C9H9F3N2O3S/c1-4(8(16)17)7(15)13-2-6-14-5(3-18-6)9(10,11)12/h3-4H,2H2,1H3,(H,13,15)(H,16,17)
InChIKeyNOFUUWDUHKQXLP-UHFFFAOYSA-N
XLogP1.50
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.24
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pentanamide;hydrochloride
CID 119328988
2-amino-2-(4-methylphenyl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]acetamide
CID 120668636
1-(3-ethyl-2-hydroxypentyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea
CID 111450720
2-amino-2-(oxan-4-yl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]acetamide
CID 120793994
4-amino-3-methoxy-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]butanamide;hydrochloride
CID 120592709
propan-2-yl 3-[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]propanoate
CID 111615884
1-(1,3-dimethylpyrazol-4-yl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea
CID 126784097
2,4-difluoro-5-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]benzamide
CID 122145800
1-amino-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]cyclohexane-1-carboxamide
CID 119328993
2-(2-aminoethyl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-1,3-thiazole-4-carboxamide
CID 120634282
1-[(1-hydroxycyclohexyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea
CID 111455786
4-(dimethylamino)-2-fluoro-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]benzamide
CID 122157606

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxo-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methylamino]propanoic acid?
The IUPAC name of 2-methyl-3-oxo-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methylamino]propanoic acid (CID 122065646) is 2-methyl-3-oxo-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methylamino]propanoic acid.
What is the SMILES notation for 2-methyl-3-oxo-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methylamino]propanoic acid?
The canonical SMILES for 2-methyl-3-oxo-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methylamino]propanoic acid is CC(C(=O)O)C(=O)NCc1nc(C(F)(F)F)cs1.
What is the InChIKey of 2-methyl-3-oxo-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methylamino]propanoic acid?
The InChIKey is NOFUUWDUHKQXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O3S/c1-4(8(16)17)7(15)13-2-6-14-5(3-18-6)9(10,11)12/h3-4H,2H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 2-methyl-3-oxo-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methylamino]propanoic acid?
2-methyl-3-oxo-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methylamino]propanoic acid has a molecular weight of 282.24 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-oxo-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methylamino]propanoic acid is sourced from PubChem (CID 122065646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).