3,3,3-trifluoro-2-methyl-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]propanoic acid

C10H12F3N3O3S — CID 79801924

IUPAC3,3,3-trifluoro-2-methyl-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]propanoic acid
SMILESCc1ncsc1CNC(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C10H12F3N3O3S/c1-5-6(20-4-15-5)3-14-8(19)16-9(2,7(17)18)10(11,12)13/h4H,3H2,1-2H3,(H,17,18)(H2,14,16,19)
InChIKeyPUKLARQUOPBUIU-UHFFFAOYSA-N
MW311.29 g/mol
LogP1.66
Rot. Bonds4

About 3,3,3-trifluoro-2-methyl-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]propanoic acid

3,3,3-trifluoro-2-methyl-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]propanoic acid (PubChem CID 79801924) has the molecular formula C10H12F3N3O3S and a molecular weight of 311.29 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]propanoic acid
PubChem CID79801924
Molecular FormulaC10H12F3N3O3S
Molecular Weight311.29 g/mol
Exact Mass311.06
IUPAC Name3,3,3-trifluoro-2-methyl-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]propanoic acid
SMILESCc1ncsc1CNC(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C10H12F3N3O3S/c1-5-6(20-4-15-5)3-14-8(19)16-9(2,7(17)18)10(11,12)13/h4H,3H2,1-2H3,(H,17,18)(H2,14,16,19)
InChIKeyPUKLARQUOPBUIU-UHFFFAOYSA-N
XLogP1.66
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]propanoic acid (CID 79801924) is 3,3,3-trifluoro-2-methyl-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]propanoic acid is Cc1ncsc1CNC(=O)NC(C)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]propanoic acid?
The InChIKey is PUKLARQUOPBUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O3S/c1-5-6(20-4-15-5)3-14-8(19)16-9(2,7(17)18)10(11,12)13/h4H,3H2,1-2H3,(H,17,18)(H2,14,16,19).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]propanoic acid?
3,3,3-trifluoro-2-methyl-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]propanoic acid has a molecular weight of 311.29 g/mol, XLogP of 1.66, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]propanoic acid is sourced from PubChem (CID 79801924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).