(2S)-2-[3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]propanoylamino]propanoic acid

C21H20F3N5O3S — CID 141308852

About (2S)-2-[3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]propanoylamino]propanoic acid

(2S)-2-[3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]propanoylamino]propanoic acid (PubChem CID 141308852) has the molecular formula C21H20F3N5O3S and a molecular weight of 479.48 g/mol. Its IUPAC name is (2S)-2-[3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]propanoylamino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]propanoylamino]propanoic acid
• PubChem CID: 141308852
• Molecular Formula: C21H20F3N5O3S
• Molecular Weight: 479.48 g/mol
• Exact Mass: 479.12
• IUPAC Name: (2S)-2-[3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]propanoylamino]propanoic acid
• SMILES: Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(CCC(=O)N[C@@H](C)C(=O)O)s2)c1
• InChI: InChI=1S/C21H20F3N5O3S/c1-11-7-13(9-14(8-11)28-20-25-6-5-16(29-20)21(22,23)24)15-10-26-18(33-15)4-3-17(30)27-12(2)19(31)32/h5-10,12H,3-4H2,1-2H3,(H,27,30)(H,31,32)(H,25,28,29)/t12-/m0/s1
• InChIKey: AOVAHGFOJLBLRZ-LBPRGKRZSA-N
• XLogP: 4.19
• TPSA: 117.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.48
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]propanoylamino]propanoic acid?

The IUPAC name of (2S)-2-[3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]propanoylamino]propanoic acid (CID 141308852) is (2S)-2-[3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]propanoylamino]propanoic acid.

What is the SMILES notation for (2S)-2-[3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]propanoylamino]propanoic acid?

The canonical SMILES for (2S)-2-[3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]propanoylamino]propanoic acid is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(CCC(=O)N[C@@H](C)C(=O)O)s2)c1.

What is the InChIKey of (2S)-2-[3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]propanoylamino]propanoic acid?

The InChIKey is AOVAHGFOJLBLRZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H20F3N5O3S/c1-11-7-13(9-14(8-11)28-20-25-6-5-16(29-20)21(22,23)24)15-10-26-18(33-15)4-3-17(30)27-12(2)19(31)32/h5-10,12H,3-4H2,1-2H3,(H,27,30)(H,31,32)(H,25,28,29)/t12-/m0/s1.

What are the key properties of (2S)-2-[3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]propanoylamino]propanoic acid?

(2S)-2-[3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]propanoylamino]propanoic acid has a molecular weight of 479.48 g/mol, XLogP of 4.19, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]propanoylamino]propanoic acid is sourced from PubChem (CID 141308852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).