ethyl 2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]acetate

C16H24NO5P — CID 139511554

IUPACethyl 2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]acetate
SMILESCCOC(=O)CNP(=O)(CC/C=C(\C)CO)Oc1ccccc1
InChIInChI=1S/C16H24NO5P/c1-3-21-16(19)12-17-23(20,11-7-8-14(2)13-18)22-15-9-5-4-6-10-15/h4-6,8-10,18H,3,7,11-13H2,1-2H3,(H,17,20)/b14-8+
InChIKeySLAPQSNZDWCBOC-RIYZIHGNSA-N
MW341.34 g/mol
LogP2.74
Rot. Bonds10

About ethyl 2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]acetate

ethyl 2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]acetate (PubChem CID 139511554) has the molecular formula C16H24NO5P and a molecular weight of 341.34 g/mol. Its IUPAC name is ethyl 2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]acetate
PubChem CID139511554
Molecular FormulaC16H24NO5P
Molecular Weight341.34 g/mol
Exact Mass341.14
IUPAC Nameethyl 2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]acetate
SMILESCCOC(=O)CNP(=O)(CC/C=C(\C)CO)Oc1ccccc1
InChIInChI=1S/C16H24NO5P/c1-3-21-16(19)12-17-23(20,11-7-8-14(2)13-18)22-15-9-5-4-6-10-15/h4-6,8-10,18H,3,7,11-13H2,1-2H3,(H,17,20)/b14-8+
InChIKeySLAPQSNZDWCBOC-RIYZIHGNSA-N
XLogP2.74
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.34
LogP ≤ 52.74
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 ethyl 2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]acetate?
The IUPAC name of ethyl 2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]acetate (CID 139511554) is ethyl 2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]acetate.
What is the SMILES notation for ethyl 2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]acetate?
The canonical SMILES for ethyl 2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]acetate is CCOC(=O)CNP(=O)(CC/C=C(\C)CO)Oc1ccccc1.
What is the InChIKey of ethyl 2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]acetate?
The InChIKey is SLAPQSNZDWCBOC-RIYZIHGNSA-N. The full InChI is InChI=1S/C16H24NO5P/c1-3-21-16(19)12-17-23(20,11-7-8-14(2)13-18)22-15-9-5-4-6-10-15/h4-6,8-10,18H,3,7,11-13H2,1-2H3,(H,17,20)/b14-8+.
What are the key properties of ethyl 2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]acetate?
ethyl 2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]acetate has a molecular weight of 341.34 g/mol, XLogP of 2.74, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]acetate is sourced from PubChem (CID 139511554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).