(2S)-2-[[(3R)-2-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-3-yl]amino]-3-methylbutanoic acid

C15H17ClF3N3O5S — CID 11026638

About (2S)-2-[[(3R)-2-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-3-yl]amino]-3-methylbutanoic acid

(2S)-2-[[(3R)-2-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-3-yl]amino]-3-methylbutanoic acid (PubChem CID 11026638) has the molecular formula C15H17ClF3N3O5S and a molecular weight of 443.83 g/mol. Its IUPAC name is (2S)-2-[[(3R)-2-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-3-yl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(3R)-2-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-3-yl]amino]-3-methylbutanoic acid
• PubChem CID: 11026638
• Molecular Formula: C15H17ClF3N3O5S
• Molecular Weight: 443.83 g/mol
• Exact Mass: 443.05
• IUPAC Name: (2S)-2-[[(3R)-2-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-3-yl]amino]-3-methylbutanoic acid
• SMILES: CC(C)[C@H](N[C@H]1C(=O)NS(=O)(=O)N1Cc1cc(C(F)(F)F)ccc1Cl)C(=O)O
• InChI: InChI=1S/C15H17ClF3N3O5S/c1-7(2)11(14(24)25)20-12-13(23)21-28(26,27)22(12)6-8-5-9(15(17,18)19)3-4-10(8)16/h3-5,7,11-12,20H,6H2,1-2H3,(H,21,23)(H,24,25)/t11-,12+/m0/s1
• InChIKey: SZRHHLXHKRMODU-NWDGAFQWSA-N
• XLogP: 1.56
• TPSA: 115.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.83
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3R)-2-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-3-yl]amino]-3-methylbutanoic acid?

The IUPAC name of (2S)-2-[[(3R)-2-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-3-yl]amino]-3-methylbutanoic acid (CID 11026638) is (2S)-2-[[(3R)-2-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-3-yl]amino]-3-methylbutanoic acid.

What is the SMILES notation for (2S)-2-[[(3R)-2-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-3-yl]amino]-3-methylbutanoic acid?

The canonical SMILES for (2S)-2-[[(3R)-2-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-3-yl]amino]-3-methylbutanoic acid is CC(C)[C@H](N[C@H]1C(=O)NS(=O)(=O)N1Cc1cc(C(F)(F)F)ccc1Cl)C(=O)O.

What is the InChIKey of (2S)-2-[[(3R)-2-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-3-yl]amino]-3-methylbutanoic acid?

The InChIKey is SZRHHLXHKRMODU-NWDGAFQWSA-N. The full InChI is InChI=1S/C15H17ClF3N3O5S/c1-7(2)11(14(24)25)20-12-13(23)21-28(26,27)22(12)6-8-5-9(15(17,18)19)3-4-10(8)16/h3-5,7,11-12,20H,6H2,1-2H3,(H,21,23)(H,24,25)/t11-,12+/m0/s1.

What are the key properties of (2S)-2-[[(3R)-2-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-3-yl]amino]-3-methylbutanoic acid?

(2S)-2-[[(3R)-2-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-3-yl]amino]-3-methylbutanoic acid has a molecular weight of 443.83 g/mol, XLogP of 1.56, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(3R)-2-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-3-yl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 11026638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).