2-methyl-3-[methyl-[2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetyl]amino]propanoic acid

C17H17F3N2O3S — CID 122111619

About 2-methyl-3-[methyl-[2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetyl]amino]propanoic acid

2-methyl-3-[methyl-[2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetyl]amino]propanoic acid (PubChem CID 122111619) has the molecular formula C17H17F3N2O3S and a molecular weight of 386.40 g/mol. Its IUPAC name is 2-methyl-3-[methyl-[2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-methyl-3-[methyl-[2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetyl]amino]propanoic acid
• PubChem CID: 122111619
• Molecular Formula: C17H17F3N2O3S
• Molecular Weight: 386.40 g/mol
• Exact Mass: 386.09
• IUPAC Name: 2-methyl-3-[methyl-[2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetyl]amino]propanoic acid
• SMILES: CC(CN(C)C(=O)Cc1csc(-c2cccc(C(F)(F)F)c2)n1)C(=O)O
• InChI: InChI=1S/C17H17F3N2O3S/c1-10(16(24)25)8-22(2)14(23)7-13-9-26-15(21-13)11-4-3-5-12(6-11)17(18,19)20/h3-6,9-10H,7-8H2,1-2H3,(H,24,25)
• InChIKey: QKLMKGHKXJCKIC-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 70.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.40
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl-[2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetyl]amino]propanoic acid?

The IUPAC name of 2-methyl-3-[methyl-[2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetyl]amino]propanoic acid (CID 122111619) is 2-methyl-3-[methyl-[2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetyl]amino]propanoic acid.

What is the SMILES notation for 2-methyl-3-[methyl-[2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetyl]amino]propanoic acid?

The canonical SMILES for 2-methyl-3-[methyl-[2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetyl]amino]propanoic acid is CC(CN(C)C(=O)Cc1csc(-c2cccc(C(F)(F)F)c2)n1)C(=O)O.

What is the InChIKey of 2-methyl-3-[methyl-[2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetyl]amino]propanoic acid?

The InChIKey is QKLMKGHKXJCKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O3S/c1-10(16(24)25)8-22(2)14(23)7-13-9-26-15(21-13)11-4-3-5-12(6-11)17(18,19)20/h3-6,9-10H,7-8H2,1-2H3,(H,24,25).

What are the key properties of 2-methyl-3-[methyl-[2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetyl]amino]propanoic acid?

2-methyl-3-[methyl-[2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetyl]amino]propanoic acid has a molecular weight of 386.40 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-3-[methyl-[2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetyl]amino]propanoic acid is sourced from PubChem (CID 122111619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).