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

C17H26NO5P — CID 155537716

IUPACethyl (2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate
SMILESCCOC(=O)[C@H](C)N[P@](=O)(CC/C=C(\C)CO)Oc1ccccc1
InChIInChI=1S/C17H26NO5P/c1-4-22-17(20)15(3)18-24(21,12-8-9-14(2)13-19)23-16-10-6-5-7-11-16/h5-7,9-11,15,19H,4,8,12-13H2,1-3H3,(H,18,21)/b14-9+/t15-,24-/m0/s1
InChIKeyYGSLLMNEAQXTQJ-SGLBRMELSA-N
MW355.37 g/mol
LogP3.13
Rot. Bonds10

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

ethyl (2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate (PubChem CID 155537716) has the molecular formula C17H26NO5P and a molecular weight of 355.37 g/mol. Its IUPAC name is ethyl (2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate
PubChem CID155537716
Molecular FormulaC17H26NO5P
Molecular Weight355.37 g/mol
Exact Mass355.15
IUPAC Nameethyl (2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate
SMILESCCOC(=O)[C@H](C)N[P@](=O)(CC/C=C(\C)CO)Oc1ccccc1
InChIInChI=1S/C17H26NO5P/c1-4-22-17(20)15(3)18-24(21,12-8-9-14(2)13-19)23-16-10-6-5-7-11-16/h5-7,9-11,15,19H,4,8,12-13H2,1-3H3,(H,18,21)/b14-9+/t15-,24-/m0/s1
InChIKeyYGSLLMNEAQXTQJ-SGLBRMELSA-N
XLogP3.13
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 53.13
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 (2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of ethyl (2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate (CID 155537716) is ethyl (2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for ethyl (2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for ethyl (2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate is CCOC(=O)[C@H](C)N[P@](=O)(CC/C=C(\C)CO)Oc1ccccc1.
What is the InChIKey of ethyl (2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate?
The InChIKey is YGSLLMNEAQXTQJ-SGLBRMELSA-N. The full InChI is InChI=1S/C17H26NO5P/c1-4-22-17(20)15(3)18-24(21,12-8-9-14(2)13-19)23-16-10-6-5-7-11-16/h5-7,9-11,15,19H,4,8,12-13H2,1-3H3,(H,18,21)/b14-9+/t15-,24-/m0/s1.
What are the key properties of ethyl (2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate?
ethyl (2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate has a molecular weight of 355.37 g/mol, XLogP of 3.13, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 155537716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).