4-methyl-2-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]pentanoic acid

C10H13F3N2O2S — CID 122062495

IUPAC4-methyl-2-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]pentanoic acid
SMILESCC(C)CC(Nc1ncc(C(F)(F)F)s1)C(=O)O
InChIInChI=1S/C10H13F3N2O2S/c1-5(2)3-6(8(16)17)15-9-14-4-7(18-9)10(11,12)13/h4-6H,3H2,1-2H3,(H,14,15)(H,16,17)
InChIKeySTTNJVJDHPSPEZ-UHFFFAOYSA-N
MW282.29 g/mol
LogP3.07
Rot. Bonds5

About 4-methyl-2-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]pentanoic acid

4-methyl-2-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]pentanoic acid (PubChem CID 122062495) has the molecular formula C10H13F3N2O2S and a molecular weight of 282.29 g/mol. Its IUPAC name is 4-methyl-2-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]pentanoic acid
PubChem CID122062495
Molecular FormulaC10H13F3N2O2S
Molecular Weight282.29 g/mol
Exact Mass282.06
IUPAC Name4-methyl-2-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]pentanoic acid
SMILESCC(C)CC(Nc1ncc(C(F)(F)F)s1)C(=O)O
InChIInChI=1S/C10H13F3N2O2S/c1-5(2)3-6(8(16)17)15-9-14-4-7(18-9)10(11,12)13/h4-6H,3H2,1-2H3,(H,14,15)(H,16,17)
InChIKeySTTNJVJDHPSPEZ-UHFFFAOYSA-N
XLogP3.07
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]pentanoic acid?
The IUPAC name of 4-methyl-2-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]pentanoic acid (CID 122062495) is 4-methyl-2-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]pentanoic acid?
The canonical SMILES for 4-methyl-2-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]pentanoic acid is CC(C)CC(Nc1ncc(C(F)(F)F)s1)C(=O)O.
What is the InChIKey of 4-methyl-2-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]pentanoic acid?
The InChIKey is STTNJVJDHPSPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O2S/c1-5(2)3-6(8(16)17)15-9-14-4-7(18-9)10(11,12)13/h4-6H,3H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 4-methyl-2-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]pentanoic acid?
4-methyl-2-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]pentanoic acid has a molecular weight of 282.29 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]pentanoic acid is sourced from PubChem (CID 122062495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).