methyl (2S)-2-[[[(E)-1,1-difluoro-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate

C16H22F2NO5P — CID 162661219

IUPACmethyl (2S)-2-[[[(E)-1,1-difluoro-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate
SMILESCOC(=O)[C@H](C)NP(=O)(Oc1ccccc1)C(F)(F)C/C=C(\C)CO
InChIInChI=1S/C16H22F2NO5P/c1-12(11-20)9-10-16(17,18)25(22,19-13(2)15(21)23-3)24-14-7-5-4-6-8-14/h4-9,13,20H,10-11H2,1-3H3,(H,19,22)/b12-9+/t13-,25?/m0/s1
InChIKeyVLHVJXTWVTZPSP-AJPKFXRBSA-N
MW377.32 g/mol
LogP3.33
Rot. Bonds9

About methyl (2S)-2-[[[(E)-1,1-difluoro-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate

methyl (2S)-2-[[[(E)-1,1-difluoro-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate (PubChem CID 162661219) has the molecular formula C16H22F2NO5P and a molecular weight of 377.32 g/mol. Its IUPAC name is methyl (2S)-2-[[[(E)-1,1-difluoro-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[[(E)-1,1-difluoro-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate
PubChem CID162661219
Molecular FormulaC16H22F2NO5P
Molecular Weight377.32 g/mol
Exact Mass377.12
IUPAC Namemethyl (2S)-2-[[[(E)-1,1-difluoro-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate
SMILESCOC(=O)[C@H](C)NP(=O)(Oc1ccccc1)C(F)(F)C/C=C(\C)CO
InChIInChI=1S/C16H22F2NO5P/c1-12(11-20)9-10-16(17,18)25(22,19-13(2)15(21)23-3)24-14-7-5-4-6-8-14/h4-9,13,20H,10-11H2,1-3H3,(H,19,22)/b12-9+/t13-,25?/m0/s1
InChIKeyVLHVJXTWVTZPSP-AJPKFXRBSA-N
XLogP3.33
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.32
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[[(E)-1,1-difluoro-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[[(E)-1,1-difluoro-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate (CID 162661219) is methyl (2S)-2-[[[(E)-1,1-difluoro-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[[(E)-1,1-difluoro-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[[(E)-1,1-difluoro-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate is COC(=O)[C@H](C)NP(=O)(Oc1ccccc1)C(F)(F)C/C=C(\C)CO.
What is the InChIKey of methyl (2S)-2-[[[(E)-1,1-difluoro-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate?
The InChIKey is VLHVJXTWVTZPSP-AJPKFXRBSA-N. The full InChI is InChI=1S/C16H22F2NO5P/c1-12(11-20)9-10-16(17,18)25(22,19-13(2)15(21)23-3)24-14-7-5-4-6-8-14/h4-9,13,20H,10-11H2,1-3H3,(H,19,22)/b12-9+/t13-,25?/m0/s1.
What are the key properties of methyl (2S)-2-[[[(E)-1,1-difluoro-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate?
methyl (2S)-2-[[[(E)-1,1-difluoro-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate has a molecular weight of 377.32 g/mol, XLogP of 3.33, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[[(E)-1,1-difluoro-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 162661219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).