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

C10H12F3N3O3S — CID 79789920

IUPAC3,3,3-trifluoro-2-methyl-2-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]amino]propanoic acid
SMILESCc1csc(NC(=O)CNC(C)(C(=O)O)C(F)(F)F)n1
InChIInChI=1S/C10H12F3N3O3S/c1-5-4-20-8(15-5)16-6(17)3-14-9(2,7(18)19)10(11,12)13/h4,14H,3H2,1-2H3,(H,18,19)(H,15,16,17)
InChIKeyDXOBNPMDIOZOQC-UHFFFAOYSA-N
MW311.29 g/mol
LogP1.39
Rot. Bonds5

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

3,3,3-trifluoro-2-methyl-2-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]amino]propanoic acid (PubChem CID 79789920) 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-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]amino]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]amino]propanoic acid
PubChem CID79789920
Molecular FormulaC10H12F3N3O3S
Molecular Weight311.29 g/mol
Exact Mass311.06
IUPAC Name3,3,3-trifluoro-2-methyl-2-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]amino]propanoic acid
SMILESCc1csc(NC(=O)CNC(C)(C(=O)O)C(F)(F)F)n1
InChIInChI=1S/C10H12F3N3O3S/c1-5-4-20-8(15-5)16-6(17)3-14-9(2,7(18)19)10(11,12)13/h4,14H,3H2,1-2H3,(H,18,19)(H,15,16,17)
InChIKeyDXOBNPMDIOZOQC-UHFFFAOYSA-N
XLogP1.39
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]amino]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]amino]propanoic acid (CID 79789920) is 3,3,3-trifluoro-2-methyl-2-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]amino]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]amino]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]amino]propanoic acid is Cc1csc(NC(=O)CNC(C)(C(=O)O)C(F)(F)F)n1.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]amino]propanoic acid?
The InChIKey is DXOBNPMDIOZOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O3S/c1-5-4-20-8(15-5)16-6(17)3-14-9(2,7(18)19)10(11,12)13/h4,14H,3H2,1-2H3,(H,18,19)(H,15,16,17).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]amino]propanoic acid?
3,3,3-trifluoro-2-methyl-2-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]amino]propanoic acid has a molecular weight of 311.29 g/mol, XLogP of 1.39, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]amino]propanoic acid is sourced from PubChem (CID 79789920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).