4-[[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]carbamoylamino]butanoic acid

C10H12F3N3O3S — CID 122094308

IUPAC4-[[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]carbamoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)NC(c1nccs1)C(F)(F)F
InChIInChI=1S/C10H12F3N3O3S/c11-10(12,13)7(8-14-4-5-20-8)16-9(19)15-3-1-2-6(17)18/h4-5,7H,1-3H2,(H,17,18)(H2,15,16,19)
InChIKeyQAVTWNZCZODDHJ-UHFFFAOYSA-N
MW311.29 g/mol
LogP1.91
Rot. Bonds6

About 4-[[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]carbamoylamino]butanoic acid

4-[[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]carbamoylamino]butanoic acid (PubChem CID 122094308) has the molecular formula C10H12F3N3O3S and a molecular weight of 311.29 g/mol. Its IUPAC name is 4-[[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]carbamoylamino]butanoic acid
PubChem CID122094308
Molecular FormulaC10H12F3N3O3S
Molecular Weight311.29 g/mol
Exact Mass311.06
IUPAC Name4-[[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]carbamoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)NC(c1nccs1)C(F)(F)F
InChIInChI=1S/C10H12F3N3O3S/c11-10(12,13)7(8-14-4-5-20-8)16-9(19)15-3-1-2-6(17)18/h4-5,7H,1-3H2,(H,17,18)(H2,15,16,19)
InChIKeyQAVTWNZCZODDHJ-UHFFFAOYSA-N
XLogP1.91
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]carbamoylamino]butanoic acid?
The IUPAC name of 4-[[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]carbamoylamino]butanoic acid (CID 122094308) is 4-[[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]carbamoylamino]butanoic acid?
The canonical SMILES for 4-[[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]carbamoylamino]butanoic acid is O=C(O)CCCNC(=O)NC(c1nccs1)C(F)(F)F.
What is the InChIKey of 4-[[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]carbamoylamino]butanoic acid?
The InChIKey is QAVTWNZCZODDHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O3S/c11-10(12,13)7(8-14-4-5-20-8)16-9(19)15-3-1-2-6(17)18/h4-5,7H,1-3H2,(H,17,18)(H2,15,16,19).
What are the key properties of 4-[[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]carbamoylamino]butanoic acid?
4-[[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]carbamoylamino]butanoic acid has a molecular weight of 311.29 g/mol, XLogP of 1.91, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]carbamoylamino]butanoic acid is sourced from PubChem (CID 122094308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).