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

C18H26F2NO5P — CID 153387981

IUPACpropan-2-yl (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)Oc1ccccc1)CO
InChIInChI=1S/C18H26F2NO5P/c1-13(2)25-17(23)15(4)21-27(24,26-16-8-6-5-7-9-16)18(19,20)11-10-14(3)12-22/h5-10,13,15,22H,11-12H2,1-4H3,(H,21,24)/b14-10+/t15-,27?/m0/s1
InChIKeyNDHMXHOVRSTXRZ-ZLBPOZNISA-N
MW405.38 g/mol
LogP4.11
Rot. Bonds10

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

propan-2-yl (2S)-2-[[[(E)-1,1-difluoro-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate (PubChem CID 153387981) has the molecular formula C18H26F2NO5P and a molecular weight of 405.38 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(E)-1,1-difluoro-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[[(E)-1,1-difluoro-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate
PubChem CID153387981
Molecular FormulaC18H26F2NO5P
Molecular Weight405.38 g/mol
Exact Mass405.15
IUPAC Namepropan-2-yl (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)Oc1ccccc1)CO
InChIInChI=1S/C18H26F2NO5P/c1-13(2)25-17(23)15(4)21-27(24,26-16-8-6-5-7-9-16)18(19,20)11-10-14(3)12-22/h5-10,13,15,22H,11-12H2,1-4H3,(H,21,24)/b14-10+/t15-,27?/m0/s1
InChIKeyNDHMXHOVRSTXRZ-ZLBPOZNISA-N
XLogP4.11
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.38
LogP ≤ 54.11
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 propan-2-yl (2S)-2-[[[(E)-1,1-difluoro-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of propan-2-yl (2S)-2-[[[(E)-1,1-difluoro-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate (CID 153387981) is propan-2-yl (2S)-2-[[[(E)-1,1-difluoro-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[[[(E)-1,1-difluoro-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for propan-2-yl (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)Oc1ccccc1)CO.
What is the InChIKey of propan-2-yl (2S)-2-[[[(E)-1,1-difluoro-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate?
The InChIKey is NDHMXHOVRSTXRZ-ZLBPOZNISA-N. The full InChI is InChI=1S/C18H26F2NO5P/c1-13(2)25-17(23)15(4)21-27(24,26-16-8-6-5-7-9-16)18(19,20)11-10-14(3)12-22/h5-10,13,15,22H,11-12H2,1-4H3,(H,21,24)/b14-10+/t15-,27?/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[[[(E)-1,1-difluoro-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate?
propan-2-yl (2S)-2-[[[(E)-1,1-difluoro-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate has a molecular weight of 405.38 g/mol, XLogP of 4.11, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[[[(E)-1,1-difluoro-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 153387981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).