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

C18H26NO6P — CID 162659239

IUPACmethyl (2S)-2-[[[(E)-5-acetyloxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate
SMILESCOC(=O)[C@H](C)NP(=O)(CC/C=C(\C)COC(C)=O)Oc1ccccc1
InChIInChI=1S/C18H26NO6P/c1-14(13-24-16(3)20)9-8-12-26(22,19-15(2)18(21)23-4)25-17-10-6-5-7-11-17/h5-7,9-11,15H,8,12-13H2,1-4H3,(H,19,22)/b14-9+/t15-,26?/m0/s1
InChIKeyLNCFLJTZXVDGQX-IEANYOPXSA-N
MW383.38 g/mol
LogP3.31
Rot. Bonds10

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

methyl (2S)-2-[[[(E)-5-acetyloxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate (PubChem CID 162659239) has the molecular formula C18H26NO6P and a molecular weight of 383.38 g/mol. Its IUPAC name is methyl (2S)-2-[[[(E)-5-acetyloxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[[(E)-5-acetyloxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate
PubChem CID162659239
Molecular FormulaC18H26NO6P
Molecular Weight383.38 g/mol
Exact Mass383.15
IUPAC Namemethyl (2S)-2-[[[(E)-5-acetyloxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate
SMILESCOC(=O)[C@H](C)NP(=O)(CC/C=C(\C)COC(C)=O)Oc1ccccc1
InChIInChI=1S/C18H26NO6P/c1-14(13-24-16(3)20)9-8-12-26(22,19-15(2)18(21)23-4)25-17-10-6-5-7-11-17/h5-7,9-11,15H,8,12-13H2,1-4H3,(H,19,22)/b14-9+/t15-,26?/m0/s1
InChIKeyLNCFLJTZXVDGQX-IEANYOPXSA-N
XLogP3.31
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.38
LogP ≤ 53.31
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 (2S)-2-[[[(E)-5-acetyloxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[[(E)-5-acetyloxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate (CID 162659239) is methyl (2S)-2-[[[(E)-5-acetyloxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[[(E)-5-acetyloxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[[(E)-5-acetyloxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate is COC(=O)[C@H](C)NP(=O)(CC/C=C(\C)COC(C)=O)Oc1ccccc1.
What is the InChIKey of methyl (2S)-2-[[[(E)-5-acetyloxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate?
The InChIKey is LNCFLJTZXVDGQX-IEANYOPXSA-N. The full InChI is InChI=1S/C18H26NO6P/c1-14(13-24-16(3)20)9-8-12-26(22,19-15(2)18(21)23-4)25-17-10-6-5-7-11-17/h5-7,9-11,15H,8,12-13H2,1-4H3,(H,19,22)/b14-9+/t15-,26?/m0/s1.
What are the key properties of methyl (2S)-2-[[[(E)-5-acetyloxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate?
methyl (2S)-2-[[[(E)-5-acetyloxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate has a molecular weight of 383.38 g/mol, XLogP of 3.31, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[[(E)-5-acetyloxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 162659239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).