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

C19H28F2NO5P — CID 162674037

IUPACtert-butyl (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)OC(C)(C)C)Oc1ccccc1)CO
InChIInChI=1S/C19H28F2NO5P/c1-14(13-23)11-12-19(20,21)28(25,27-16-9-7-6-8-10-16)22-15(2)17(24)26-18(3,4)5/h6-11,15,23H,12-13H2,1-5H3,(H,22,25)/b14-11+/t15-,28?/m0/s1
InChIKeySVNXVFMFYNGNIB-BRUKFHTCSA-N
MW419.41 g/mol
LogP4.50
Rot. Bonds9

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

tert-butyl (2S)-2-[[[(E)-1,1-difluoro-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate (PubChem CID 162674037) has the molecular formula C19H28F2NO5P and a molecular weight of 419.41 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[[(E)-1,1-difluoro-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[[(E)-1,1-difluoro-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate
PubChem CID162674037
Molecular FormulaC19H28F2NO5P
Molecular Weight419.41 g/mol
Exact Mass419.17
IUPAC Nametert-butyl (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)OC(C)(C)C)Oc1ccccc1)CO
InChIInChI=1S/C19H28F2NO5P/c1-14(13-23)11-12-19(20,21)28(25,27-16-9-7-6-8-10-16)22-15(2)17(24)26-18(3,4)5/h6-11,15,23H,12-13H2,1-5H3,(H,22,25)/b14-11+/t15-,28?/m0/s1
InChIKeySVNXVFMFYNGNIB-BRUKFHTCSA-N
XLogP4.50
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.41
LogP ≤ 54.50
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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Related Compounds

ethyl 2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]acetate
CID 139511554
propan-2-yl (2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate
CID 153387975
benzyl (2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate
CID 153387978
methyl (2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate
CID 153387980
propan-2-yl (2S)-2-[[[(E)-1,1-difluoro-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate
CID 153387981
ethyl (2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate
CID 155537716
ethyl (2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate
CID 155559175
methyl 2-[[[(E)-5-acetyloxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]acetate
CID 162647305
benzyl (2S)-2-[[[(E)-1,1-difluoro-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate
CID 162654092
methyl (2S)-2-[[[(E)-5-acetyloxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate
CID 162659239
methyl (2S)-2-[[[(E)-1,1-difluoro-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate
CID 162661219
propan-2-yl 2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]acetate
CID 139511548

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[[(E)-1,1-difluoro-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of tert-butyl (2S)-2-[[[(E)-1,1-difluoro-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate (CID 162674037) is tert-butyl (2S)-2-[[[(E)-1,1-difluoro-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[[(E)-1,1-difluoro-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for tert-butyl (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)OC(C)(C)C)Oc1ccccc1)CO.
What is the InChIKey of tert-butyl (2S)-2-[[[(E)-1,1-difluoro-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate?
The InChIKey is SVNXVFMFYNGNIB-BRUKFHTCSA-N. The full InChI is InChI=1S/C19H28F2NO5P/c1-14(13-23)11-12-19(20,21)28(25,27-16-9-7-6-8-10-16)22-15(2)17(24)26-18(3,4)5/h6-11,15,23H,12-13H2,1-5H3,(H,22,25)/b14-11+/t15-,28?/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[[(E)-1,1-difluoro-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate?
tert-butyl (2S)-2-[[[(E)-1,1-difluoro-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate has a molecular weight of 419.41 g/mol, XLogP of 4.50, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[[(E)-1,1-difluoro-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 162674037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).