N-[1-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propan-2-yl]-4-fluoro-5-methoxy-2-phosphanylbenzamide

C₁₇H₂₆FN₂O₅P — CID 154966994

About N-[1-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propan-2-yl]-4-fluoro-5-methoxy-2-phosphanylbenzamide

N-[1-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propan-2-yl]-4-fluoro-5-methoxy-2-phosphanylbenzamide (PubChem CID 154966994) has the molecular formula C₁₇H₂₆FN₂O₅P and a molecular weight of 388.38 g/mol. Its IUPAC name is N-[1-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propan-2-yl]-4-fluoro-5-methoxy-2-phosphanylbenzamide.

Molecular Properties

• Compound Name: N-[1-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propan-2-yl]-4-fluoro-5-methoxy-2-phosphanylbenzamide
• PubChem CID: 154966994
• Molecular Formula: C₁₇H₂₆FN₂O₅P
• Molecular Weight: 388.38 g/mol
• Exact Mass: 388.16
• IUPAC Name: N-[1-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propan-2-yl]-4-fluoro-5-methoxy-2-phosphanylbenzamide
• SMILES: COc1cc(C(=O)NC(C)CNC(=O)C(O)C(C)(C)CO)c(P)cc1F
• InChI: InChI=1S/C17H26FN2O5P/c1-9(7-19-16(24)14(22)17(2,3)8-21)20-15(23)10-5-12(25-4)11(18)6-13(10)26/h5-6,9,14,21-22H,7-8,26H2,1-4H3,(H,19,24)(H,20,23)
• InChIKey: AJHMEJRGXYIOJB-UHFFFAOYSA-N
• XLogP: -0.05
• TPSA: 107.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.38
LogP ≤ 5	-0.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propan-2-yl]-4-fluoro-5-methoxy-2-phosphanylbenzamide?

The IUPAC name of N-[1-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propan-2-yl]-4-fluoro-5-methoxy-2-phosphanylbenzamide (CID 154966994) is N-[1-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propan-2-yl]-4-fluoro-5-methoxy-2-phosphanylbenzamide.

What is the SMILES notation for N-[1-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propan-2-yl]-4-fluoro-5-methoxy-2-phosphanylbenzamide?

The canonical SMILES for N-[1-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propan-2-yl]-4-fluoro-5-methoxy-2-phosphanylbenzamide is COc1cc(C(=O)NC(C)CNC(=O)C(O)C(C)(C)CO)c(P)cc1F.

What is the InChIKey of N-[1-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propan-2-yl]-4-fluoro-5-methoxy-2-phosphanylbenzamide?

The InChIKey is AJHMEJRGXYIOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FN2O5P/c1-9(7-19-16(24)14(22)17(2,3)8-21)20-15(23)10-5-12(25-4)11(18)6-13(10)26/h5-6,9,14,21-22H,7-8,26H2,1-4H3,(H,19,24)(H,20,23).

What are the key properties of N-[1-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propan-2-yl]-4-fluoro-5-methoxy-2-phosphanylbenzamide?

N-[1-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propan-2-yl]-4-fluoro-5-methoxy-2-phosphanylbenzamide has a molecular weight of 388.38 g/mol, XLogP of -0.05, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propan-2-yl]-4-fluoro-5-methoxy-2-phosphanylbenzamide is sourced from PubChem (CID 154966994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154966994 — identifiers, structure, computed properties (public domain)

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