potassium trifluoro-[[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]boranuide

C13H24BF3KNO4 — CID 163342965

About potassium trifluoro-[[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]boranuide

potassium trifluoro-[[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]boranuide (PubChem CID 163342965) has the molecular formula C13H24BF3KNO4 and a molecular weight of 365.24 g/mol. Its IUPAC name is potassium trifluoro-[[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]boranuide.

Molecular Properties

• Compound Name: potassium trifluoro-[[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]boranuide
• PubChem CID: 163342965
• Molecular Formula: C13H24BF3KNO4
• Molecular Weight: 365.24 g/mol
• Exact Mass: 365.14
• IUPAC Name: potassium trifluoro-[[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]boranuide
• SMILES: CC[C@H](C)[C@@H](C(=O)OC)N(C[B-](F)(F)F)C(=O)OC(C)(C)C.[K+]
• InChI: InChI=1S/C13H24BF3NO4.K/c1-7-9(2)10(11(19)21-6)18(8-14(15,16)17)12(20)22-13(3,4)5;/h9-10H,7-8H2,1-6H3;/q-1;+1/t9-,10-;/m0./s1
• InChIKey: SUJRHBBDULJMQC-IYPAPVHQSA-N
• XLogP: 0.20
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	365.24
LogP ≤ 5	0.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of potassium trifluoro-[[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]boranuide?

The IUPAC name of potassium trifluoro-[[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]boranuide (CID 163342965) is potassium trifluoro-[[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]boranuide.

What is the SMILES notation for potassium trifluoro-[[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]boranuide?

The canonical SMILES for potassium trifluoro-[[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]boranuide is CC[C@H](C)[C@@H](C(=O)OC)N(C[B-](F)(F)F)C(=O)OC(C)(C)C.[K+].

What is the InChIKey of potassium trifluoro-[[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]boranuide?

The InChIKey is SUJRHBBDULJMQC-IYPAPVHQSA-N. The full InChI is InChI=1S/C13H24BF3NO4.K/c1-7-9(2)10(11(19)21-6)18(8-14(15,16)17)12(20)22-13(3,4)5;/h9-10H,7-8H2,1-6H3;/q-1;+1/t9-,10-;/m0./s1.

What are the key properties of potassium trifluoro-[[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]boranuide?

potassium trifluoro-[[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]boranuide has a molecular weight of 365.24 g/mol, XLogP of 0.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for potassium trifluoro-[[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]boranuide is sourced from PubChem (CID 163342965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).