2-methyl-2-[[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]butanoic acid

C13H17F3N2O4S — CID 119199847

About 2-methyl-2-[[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]butanoic acid

2-methyl-2-[[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]butanoic acid (PubChem CID 119199847) has the molecular formula C13H17F3N2O4S and a molecular weight of 354.35 g/mol. Its IUPAC name is 2-methyl-2-[[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]butanoic acid.

Molecular Properties

• Compound Name: 2-methyl-2-[[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]butanoic acid
• PubChem CID: 119199847
• Molecular Formula: C13H17F3N2O4S
• Molecular Weight: 354.35 g/mol
• Exact Mass: 354.09
• IUPAC Name: 2-methyl-2-[[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]butanoic acid
• SMILES: CCC(C)(NC(=O)CC(O)(c1nc(C)cs1)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C13H17F3N2O4S/c1-4-11(3,10(20)21)18-8(19)5-12(22,13(14,15)16)9-17-7(2)6-23-9/h6,22H,4-5H2,1-3H3,(H,18,19)(H,20,21)
• InChIKey: CYCPPFTVVVZPRL-UHFFFAOYSA-N
• XLogP: 1.96
• TPSA: 99.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	354.35
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]butanoic acid?

The IUPAC name of 2-methyl-2-[[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]butanoic acid (CID 119199847) is 2-methyl-2-[[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]butanoic acid.

What is the SMILES notation for 2-methyl-2-[[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]butanoic acid?

The canonical SMILES for 2-methyl-2-[[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]butanoic acid is CCC(C)(NC(=O)CC(O)(c1nc(C)cs1)C(F)(F)F)C(=O)O.

What is the InChIKey of 2-methyl-2-[[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]butanoic acid?

The InChIKey is CYCPPFTVVVZPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O4S/c1-4-11(3,10(20)21)18-8(19)5-12(22,13(14,15)16)9-17-7(2)6-23-9/h6,22H,4-5H2,1-3H3,(H,18,19)(H,20,21).

What are the key properties of 2-methyl-2-[[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]butanoic acid?

2-methyl-2-[[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]butanoic acid has a molecular weight of 354.35 g/mol, XLogP of 1.96, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-2-[[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]butanoic acid is sourced from PubChem (CID 119199847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).