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

C22H26F2NO5P — CID 162654092

IUPACbenzyl (2S)-2-[[[(E)-1,1-difluoro-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate
SMILESC/C(=C\CC(F)(F)P(=O)(N[C@@H](C)C(=O)OCc1ccccc1)Oc1ccccc1)CO
InChIInChI=1S/C22H26F2NO5P/c1-17(15-26)13-14-22(23,24)31(28,30-20-11-7-4-8-12-20)25-18(2)21(27)29-16-19-9-5-3-6-10-19/h3-13,18,26H,14-16H2,1-2H3,(H,25,28)/b17-13+/t18-,31?/m0/s1
InChIKeyHUMLAWKATWWMJP-UUUALGSWSA-N
MW453.42 g/mol
LogP4.90
Rot. Bonds11

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

benzyl (2S)-2-[[[(E)-1,1-difluoro-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate (PubChem CID 162654092) has the molecular formula C22H26F2NO5P and a molecular weight of 453.42 g/mol. Its IUPAC name is benzyl (2S)-2-[[[(E)-1,1-difluoro-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[[(E)-1,1-difluoro-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate
PubChem CID162654092
Molecular FormulaC22H26F2NO5P
Molecular Weight453.42 g/mol
Exact Mass453.15
IUPAC Namebenzyl (2S)-2-[[[(E)-1,1-difluoro-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate
SMILESC/C(=C\CC(F)(F)P(=O)(N[C@@H](C)C(=O)OCc1ccccc1)Oc1ccccc1)CO
InChIInChI=1S/C22H26F2NO5P/c1-17(15-26)13-14-22(23,24)31(28,30-20-11-7-4-8-12-20)25-18(2)21(27)29-16-19-9-5-3-6-10-19/h3-13,18,26H,14-16H2,1-2H3,(H,25,28)/b17-13+/t18-,31?/m0/s1
InChIKeyHUMLAWKATWWMJP-UUUALGSWSA-N
XLogP4.90
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.42
LogP ≤ 54.90
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 benzyl (2S)-2-[[[(E)-1,1-difluoro-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of benzyl (2S)-2-[[[(E)-1,1-difluoro-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate (CID 162654092) is benzyl (2S)-2-[[[(E)-1,1-difluoro-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for benzyl (2S)-2-[[[(E)-1,1-difluoro-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for benzyl (2S)-2-[[[(E)-1,1-difluoro-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate is C/C(=C\CC(F)(F)P(=O)(N[C@@H](C)C(=O)OCc1ccccc1)Oc1ccccc1)CO.
What is the InChIKey of benzyl (2S)-2-[[[(E)-1,1-difluoro-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate?
The InChIKey is HUMLAWKATWWMJP-UUUALGSWSA-N. The full InChI is InChI=1S/C22H26F2NO5P/c1-17(15-26)13-14-22(23,24)31(28,30-20-11-7-4-8-12-20)25-18(2)21(27)29-16-19-9-5-3-6-10-19/h3-13,18,26H,14-16H2,1-2H3,(H,25,28)/b17-13+/t18-,31?/m0/s1.
What are the key properties of benzyl (2S)-2-[[[(E)-1,1-difluoro-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate?
benzyl (2S)-2-[[[(E)-1,1-difluoro-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate has a molecular weight of 453.42 g/mol, XLogP of 4.90, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[[(E)-1,1-difluoro-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 162654092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).