4-[(3S)-3-carboxy-1-[[4-fluoro-2-(3-methylimidazol-4-yl)phenyl]methyl]-4-hydroxy-4-oxo-1,4λ5-azaphosphinan-1-ium-3-yl]butylazanium

C20H30FN4O4P+2 — CID 155883045

About 4-[(3S)-3-carboxy-1-[[4-fluoro-2-(3-methylimidazol-4-yl)phenyl]methyl]-4-hydroxy-4-oxo-1,4λ5-azaphosphinan-1-ium-3-yl]butylazanium

4-[(3S)-3-carboxy-1-[[4-fluoro-2-(3-methylimidazol-4-yl)phenyl]methyl]-4-hydroxy-4-oxo-1,4λ5-azaphosphinan-1-ium-3-yl]butylazanium (PubChem CID 155883045) has the molecular formula C20H30FN4O4P+2 and a molecular weight of 440.46 g/mol. Its IUPAC name is 4-[(3S)-3-carboxy-1-[[4-fluoro-2-(3-methylimidazol-4-yl)phenyl]methyl]-4-hydroxy-4-oxo-1,4λ5-azaphosphinan-1-ium-3-yl]butylazanium.

Molecular Properties

• Compound Name: 4-[(3S)-3-carboxy-1-[[4-fluoro-2-(3-methylimidazol-4-yl)phenyl]methyl]-4-hydroxy-4-oxo-1,4λ5-azaphosphinan-1-ium-3-yl]butylazanium
• PubChem CID: 155883045
• Molecular Formula: C20H30FN4O4P+2
• Molecular Weight: 440.46 g/mol
• Exact Mass: 440.20
• IUPAC Name: 4-[(3S)-3-carboxy-1-[[4-fluoro-2-(3-methylimidazol-4-yl)phenyl]methyl]-4-hydroxy-4-oxo-1,4λ5-azaphosphinan-1-ium-3-yl]butylazanium
• SMILES: Cn1cncc1-c1cc(F)ccc1C[NH+]1CCP(=O)(O)[C@](CCCC[NH3+])(C(=O)O)C1
• InChI: InChI=1S/C20H28FN4O4P/c1-24-14-23-11-18(24)17-10-16(21)5-4-15(17)12-25-8-9-30(28,29)20(13-25,19(26)27)6-2-3-7-22/h4-5,10-11,14H,2-3,6-9,12-13,22H2,1H3,(H,26,27)(H,28,29)/p+2/t20-/m0/s1
• InChIKey: ZBWZIBATIOSFOY-FQEVSTJZSA-P
• XLogP: 0.13
• TPSA: 124.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.46
LogP ≤ 5	0.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-carboxy-1-[[4-fluoro-2-(3-methylimidazol-4-yl)phenyl]methyl]-4-hydroxy-4-oxo-1,4λ5-azaphosphinan-1-ium-3-yl]butylazanium?

The IUPAC name of 4-[(3S)-3-carboxy-1-[[4-fluoro-2-(3-methylimidazol-4-yl)phenyl]methyl]-4-hydroxy-4-oxo-1,4λ5-azaphosphinan-1-ium-3-yl]butylazanium (CID 155883045) is 4-[(3S)-3-carboxy-1-[[4-fluoro-2-(3-methylimidazol-4-yl)phenyl]methyl]-4-hydroxy-4-oxo-1,4λ5-azaphosphinan-1-ium-3-yl]butylazanium.

What is the SMILES notation for 4-[(3S)-3-carboxy-1-[[4-fluoro-2-(3-methylimidazol-4-yl)phenyl]methyl]-4-hydroxy-4-oxo-1,4λ5-azaphosphinan-1-ium-3-yl]butylazanium?

The canonical SMILES for 4-[(3S)-3-carboxy-1-[[4-fluoro-2-(3-methylimidazol-4-yl)phenyl]methyl]-4-hydroxy-4-oxo-1,4λ5-azaphosphinan-1-ium-3-yl]butylazanium is Cn1cncc1-c1cc(F)ccc1C[NH+]1CCP(=O)(O)[C@](CCCC[NH3+])(C(=O)O)C1.

What is the InChIKey of 4-[(3S)-3-carboxy-1-[[4-fluoro-2-(3-methylimidazol-4-yl)phenyl]methyl]-4-hydroxy-4-oxo-1,4λ5-azaphosphinan-1-ium-3-yl]butylazanium?

The InChIKey is ZBWZIBATIOSFOY-FQEVSTJZSA-P. The full InChI is InChI=1S/C20H28FN4O4P/c1-24-14-23-11-18(24)17-10-16(21)5-4-15(17)12-25-8-9-30(28,29)20(13-25,19(26)27)6-2-3-7-22/h4-5,10-11,14H,2-3,6-9,12-13,22H2,1H3,(H,26,27)(H,28,29)/p+2/t20-/m0/s1.

What are the key properties of 4-[(3S)-3-carboxy-1-[[4-fluoro-2-(3-methylimidazol-4-yl)phenyl]methyl]-4-hydroxy-4-oxo-1,4λ5-azaphosphinan-1-ium-3-yl]butylazanium?

4-[(3S)-3-carboxy-1-[[4-fluoro-2-(3-methylimidazol-4-yl)phenyl]methyl]-4-hydroxy-4-oxo-1,4λ5-azaphosphinan-1-ium-3-yl]butylazanium has a molecular weight of 440.46 g/mol, XLogP of 0.13, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S)-3-carboxy-1-[[4-fluoro-2-(3-methylimidazol-4-yl)phenyl]methyl]-4-hydroxy-4-oxo-1,4λ5-azaphosphinan-1-ium-3-yl]butylazanium is sourced from PubChem (CID 155883045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).