3-methyl-2-[[[(2-oxo-2-propan-2-yloxyethyl)amino]-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]phosphoryl]amino]butanoic acid

C18H24F3N4O6PS — CID 174938201

About 3-methyl-2-[[[(2-oxo-2-propan-2-yloxyethyl)amino]-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]phosphoryl]amino]butanoic acid

3-methyl-2-[[[(2-oxo-2-propan-2-yloxyethyl)amino]-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]phosphoryl]amino]butanoic acid (PubChem CID 174938201) has the molecular formula C18H24F3N4O6PS and a molecular weight of 512.45 g/mol. Its IUPAC name is 3-methyl-2-[[[(2-oxo-2-propan-2-yloxyethyl)amino]-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]phosphoryl]amino]butanoic acid.

Molecular Properties

• Compound Name: 3-methyl-2-[[[(2-oxo-2-propan-2-yloxyethyl)amino]-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]phosphoryl]amino]butanoic acid
• PubChem CID: 174938201
• Molecular Formula: C18H24F3N4O6PS
• Molecular Weight: 512.45 g/mol
• Exact Mass: 512.11
• IUPAC Name: 3-methyl-2-[[[(2-oxo-2-propan-2-yloxyethyl)amino]-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]phosphoryl]amino]butanoic acid
• SMILES: CC(C)OC(=O)CNP(=O)(Nc1nc2ccc(OC(F)(F)F)cc2s1)NC(C(=O)O)C(C)C
• InChI: InChI=1S/C18H24F3N4O6PS/c1-9(2)15(16(27)28)24-32(29,22-8-14(26)30-10(3)4)25-17-23-12-6-5-11(7-13(12)33-17)31-18(19,20)21/h5-7,9-10,15H,8H2,1-4H3,(H,27,28)(H3,22,23,24,25,29)
• InChIKey: MUXXIJLLMPNZQT-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 138.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.45
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[[(2-oxo-2-propan-2-yloxyethyl)amino]-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]phosphoryl]amino]butanoic acid?

The IUPAC name of 3-methyl-2-[[[(2-oxo-2-propan-2-yloxyethyl)amino]-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]phosphoryl]amino]butanoic acid (CID 174938201) is 3-methyl-2-[[[(2-oxo-2-propan-2-yloxyethyl)amino]-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]phosphoryl]amino]butanoic acid.

What is the SMILES notation for 3-methyl-2-[[[(2-oxo-2-propan-2-yloxyethyl)amino]-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]phosphoryl]amino]butanoic acid?

The canonical SMILES for 3-methyl-2-[[[(2-oxo-2-propan-2-yloxyethyl)amino]-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]phosphoryl]amino]butanoic acid is CC(C)OC(=O)CNP(=O)(Nc1nc2ccc(OC(F)(F)F)cc2s1)NC(C(=O)O)C(C)C.

What is the InChIKey of 3-methyl-2-[[[(2-oxo-2-propan-2-yloxyethyl)amino]-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]phosphoryl]amino]butanoic acid?

The InChIKey is MUXXIJLLMPNZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N4O6PS/c1-9(2)15(16(27)28)24-32(29,22-8-14(26)30-10(3)4)25-17-23-12-6-5-11(7-13(12)33-17)31-18(19,20)21/h5-7,9-10,15H,8H2,1-4H3,(H,27,28)(H3,22,23,24,25,29).

What are the key properties of 3-methyl-2-[[[(2-oxo-2-propan-2-yloxyethyl)amino]-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]phosphoryl]amino]butanoic acid?

3-methyl-2-[[[(2-oxo-2-propan-2-yloxyethyl)amino]-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]phosphoryl]amino]butanoic acid has a molecular weight of 512.45 g/mol, XLogP of 3.95, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-2-[[[(2-oxo-2-propan-2-yloxyethyl)amino]-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]phosphoryl]amino]butanoic acid is sourced from PubChem (CID 174938201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).