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

C9H8F3N3O4S — CID 39176012

IUPAC3-[[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-4-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1csc(NC(=O)C(F)(F)F)n1
InChIInChI=1S/C9H8F3N3O4S/c10-9(11,12)7(19)15-8-14-4(3-20-8)6(18)13-2-1-5(16)17/h3H,1-2H2,(H,13,18)(H,16,17)(H,14,15,19)
InChIKeyUGLCGZMYWFLUDW-UHFFFAOYSA-N
MW311.24 g/mol
LogP0.85
Rot. Bonds5

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

3-[[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-4-carbonyl]amino]propanoic acid (PubChem CID 39176012) has the molecular formula C9H8F3N3O4S and a molecular weight of 311.24 g/mol. Its IUPAC name is 3-[[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-4-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-4-carbonyl]amino]propanoic acid
PubChem CID39176012
Molecular FormulaC9H8F3N3O4S
Molecular Weight311.24 g/mol
Exact Mass311.02
IUPAC Name3-[[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-4-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1csc(NC(=O)C(F)(F)F)n1
InChIInChI=1S/C9H8F3N3O4S/c10-9(11,12)7(19)15-8-14-4(3-20-8)6(18)13-2-1-5(16)17/h3H,1-2H2,(H,13,18)(H,16,17)(H,14,15,19)
InChIKeyUGLCGZMYWFLUDW-UHFFFAOYSA-N
XLogP0.85
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.24
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-4-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

3-[[2-(2-methylpropanoylamino)-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 82033235
3-[[2-(thiophene-2-carbonylamino)-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 39175981
3-[[2-(4-fluoroanilino)-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 42813686
3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoylamino]propanoic acid
CID 122074704
4-[(2-benzamido-1,3-thiazole-4-carbonyl)amino]butanoic acid
CID 39182218
3-[[2-[2-(2,2-dimethylpropanoylamino)-1,3-thiazol-4-yl]acetyl]amino]propanoic acid
CID 119350986
5-[(2-methyl-1,3-thiazole-4-carbonyl)amino]pentanoic acid
CID 65199563
2-acetamido-N-(2-aminoethyl)-1,3-thiazole-4-carboxamide
CID 39162467
2-acetamido-N-[(3R)-4,4,4-trifluoro-3-hydroxy-3-phenylbutyl]-1,3-thiazole-4-carboxamide
CID 97058404
7-[(2-methyl-1,3-thiazole-4-carbonyl)amino]heptanoic acid
CID 65199802
4-[(2-tert-butyl-1,3-thiazole-4-carbonyl)amino]butanoic acid
CID 119171014
N-(2-hydroxyethyl)-2-[(2-phenylacetyl)amino]-1,3-thiazole-4-carboxamide
CID 84555751

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-4-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-4-carbonyl]amino]propanoic acid (CID 39176012) is 3-[[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-4-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-4-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-4-carbonyl]amino]propanoic acid is O=C(O)CCNC(=O)c1csc(NC(=O)C(F)(F)F)n1.
What is the InChIKey of 3-[[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-4-carbonyl]amino]propanoic acid?
The InChIKey is UGLCGZMYWFLUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3N3O4S/c10-9(11,12)7(19)15-8-14-4(3-20-8)6(18)13-2-1-5(16)17/h3H,1-2H2,(H,13,18)(H,16,17)(H,14,15,19).
What are the key properties of 3-[[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-4-carbonyl]amino]propanoic acid?
3-[[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-4-carbonyl]amino]propanoic acid has a molecular weight of 311.24 g/mol, XLogP of 0.85, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 39176012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).