methyl (2S)-2-[[[(E)-4-acetyloxy-3-methylbut-2-enoxy]-phenoxyphosphoryl]amino]propanoate

C17H24NO7P — CID 162655423

IUPACmethyl (2S)-2-[[[(E)-4-acetyloxy-3-methylbut-2-enoxy]-phenoxyphosphoryl]amino]propanoate
SMILESCOC(=O)[C@H](C)NP(=O)(OC/C=C(\C)COC(C)=O)Oc1ccccc1
InChIInChI=1S/C17H24NO7P/c1-13(12-23-15(3)19)10-11-24-26(21,18-14(2)17(20)22-4)25-16-8-6-5-7-9-16/h5-10,14H,11-12H2,1-4H3,(H,18,21)/b13-10+/t14-,26?/m0/s1
InChIKeyOWKDEQIJIKMSGB-SPVQLQMCSA-N
MW385.35 g/mol
LogP2.85
Rot. Bonds10

About methyl (2S)-2-[[[(E)-4-acetyloxy-3-methylbut-2-enoxy]-phenoxyphosphoryl]amino]propanoate

methyl (2S)-2-[[[(E)-4-acetyloxy-3-methylbut-2-enoxy]-phenoxyphosphoryl]amino]propanoate (PubChem CID 162655423) has the molecular formula C17H24NO7P and a molecular weight of 385.35 g/mol. Its IUPAC name is methyl (2S)-2-[[[(E)-4-acetyloxy-3-methylbut-2-enoxy]-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[[(E)-4-acetyloxy-3-methylbut-2-enoxy]-phenoxyphosphoryl]amino]propanoate
PubChem CID162655423
Molecular FormulaC17H24NO7P
Molecular Weight385.35 g/mol
Exact Mass385.13
IUPAC Namemethyl (2S)-2-[[[(E)-4-acetyloxy-3-methylbut-2-enoxy]-phenoxyphosphoryl]amino]propanoate
SMILESCOC(=O)[C@H](C)NP(=O)(OC/C=C(\C)COC(C)=O)Oc1ccccc1
InChIInChI=1S/C17H24NO7P/c1-13(12-23-15(3)19)10-11-24-26(21,18-14(2)17(20)22-4)25-16-8-6-5-7-9-16/h5-10,14H,11-12H2,1-4H3,(H,18,21)/b13-10+/t14-,26?/m0/s1
InChIKeyOWKDEQIJIKMSGB-SPVQLQMCSA-N
XLogP2.85
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.35
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 (2S)-2-[[[(E)-4-acetyloxy-3-methylbut-2-enoxy]-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[[(E)-4-acetyloxy-3-methylbut-2-enoxy]-phenoxyphosphoryl]amino]propanoate (CID 162655423) is methyl (2S)-2-[[[(E)-4-acetyloxy-3-methylbut-2-enoxy]-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[[(E)-4-acetyloxy-3-methylbut-2-enoxy]-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[[(E)-4-acetyloxy-3-methylbut-2-enoxy]-phenoxyphosphoryl]amino]propanoate is COC(=O)[C@H](C)NP(=O)(OC/C=C(\C)COC(C)=O)Oc1ccccc1.
What is the InChIKey of methyl (2S)-2-[[[(E)-4-acetyloxy-3-methylbut-2-enoxy]-phenoxyphosphoryl]amino]propanoate?
The InChIKey is OWKDEQIJIKMSGB-SPVQLQMCSA-N. The full InChI is InChI=1S/C17H24NO7P/c1-13(12-23-15(3)19)10-11-24-26(21,18-14(2)17(20)22-4)25-16-8-6-5-7-9-16/h5-10,14H,11-12H2,1-4H3,(H,18,21)/b13-10+/t14-,26?/m0/s1.
What are the key properties of methyl (2S)-2-[[[(E)-4-acetyloxy-3-methylbut-2-enoxy]-phenoxyphosphoryl]amino]propanoate?
methyl (2S)-2-[[[(E)-4-acetyloxy-3-methylbut-2-enoxy]-phenoxyphosphoryl]amino]propanoate has a molecular weight of 385.35 g/mol, XLogP of 2.85, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[[(E)-4-acetyloxy-3-methylbut-2-enoxy]-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 162655423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).