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

C₁₀H₁₃F₃N₂O₂S — CID 122050071

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

(2S)-4-methyl-2-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]pentanoic acid (PubChem CID 122050071) has the molecular formula C₁₀H₁₃F₃N₂O₂S and a molecular weight of 282.29 g/mol. Its IUPAC name is (2S)-4-methyl-2-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (2S)-4-methyl-2-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]pentanoic acid
• PubChem CID: 122050071
• Molecular Formula: C₁₀H₁₃F₃N₂O₂S
• Molecular Weight: 282.29 g/mol
• Exact Mass: 282.06
• IUPAC Name: (2S)-4-methyl-2-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]pentanoic acid
• SMILES: CC(C)C[C@H](Nc1ncc(C(F)(F)F)s1)C(=O)O
• InChI: 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)/t6-/m0/s1
• InChIKey: STTNJVJDHPSPEZ-LURJTMIESA-N
• XLogP: 3.07
• TPSA: 62.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	282.29
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2S)-4-methyl-2-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]pentanoic acid (CID 122050071) is (2S)-4-methyl-2-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]pentanoic acid.

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

The canonical SMILES for (2S)-4-methyl-2-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]pentanoic acid is CC(C)C[C@H](Nc1ncc(C(F)(F)F)s1)C(=O)O.

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

The InChIKey is STTNJVJDHPSPEZ-LURJTMIESA-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)/t6-/m0/s1.

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

(2S)-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 (2S)-4-methyl-2-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]pentanoic acid is sourced from PubChem (CID 122050071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 122050071 — identifiers, structure, computed properties (public domain)

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