methyl 2-[[[(E)-5-acetyloxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]acetate

C17H24NO6P — CID 162647305

IUPACmethyl 2-[[[(E)-5-acetyloxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]acetate
SMILESCOC(=O)CNP(=O)(CC/C=C(\C)COC(C)=O)Oc1ccccc1
InChIInChI=1S/C17H24NO6P/c1-14(13-23-15(2)19)8-7-11-25(21,18-12-17(20)22-3)24-16-9-5-4-6-10-16/h4-6,8-10H,7,11-13H2,1-3H3,(H,18,21)/b14-8+
InChIKeyOVOOTRFWCJNEKB-RIYZIHGNSA-N
MW369.35 g/mol
LogP2.92
Rot. Bonds10

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

methyl 2-[[[(E)-5-acetyloxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]acetate (PubChem CID 162647305) has the molecular formula C17H24NO6P and a molecular weight of 369.35 g/mol. Its IUPAC name is methyl 2-[[[(E)-5-acetyloxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[[(E)-5-acetyloxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]acetate
PubChem CID162647305
Molecular FormulaC17H24NO6P
Molecular Weight369.35 g/mol
Exact Mass369.13
IUPAC Namemethyl 2-[[[(E)-5-acetyloxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]acetate
SMILESCOC(=O)CNP(=O)(CC/C=C(\C)COC(C)=O)Oc1ccccc1
InChIInChI=1S/C17H24NO6P/c1-14(13-23-15(2)19)8-7-11-25(21,18-12-17(20)22-3)24-16-9-5-4-6-10-16/h4-6,8-10H,7,11-13H2,1-3H3,(H,18,21)/b14-8+
InChIKeyOVOOTRFWCJNEKB-RIYZIHGNSA-N
XLogP2.92
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.35
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-[[[(E)-5-acetyloxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]acetate?
The IUPAC name of methyl 2-[[[(E)-5-acetyloxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]acetate (CID 162647305) is methyl 2-[[[(E)-5-acetyloxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]acetate.
What is the SMILES notation for methyl 2-[[[(E)-5-acetyloxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]acetate?
The canonical SMILES for methyl 2-[[[(E)-5-acetyloxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]acetate is COC(=O)CNP(=O)(CC/C=C(\C)COC(C)=O)Oc1ccccc1.
What is the InChIKey of methyl 2-[[[(E)-5-acetyloxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]acetate?
The InChIKey is OVOOTRFWCJNEKB-RIYZIHGNSA-N. The full InChI is InChI=1S/C17H24NO6P/c1-14(13-23-15(2)19)8-7-11-25(21,18-12-17(20)22-3)24-16-9-5-4-6-10-16/h4-6,8-10H,7,11-13H2,1-3H3,(H,18,21)/b14-8+.
What are the key properties of methyl 2-[[[(E)-5-acetyloxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]acetate?
methyl 2-[[[(E)-5-acetyloxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]acetate has a molecular weight of 369.35 g/mol, XLogP of 2.92, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[[(E)-5-acetyloxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]acetate is sourced from PubChem (CID 162647305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).