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

C16H24NO5P — CID 153387980

IUPACmethyl (2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate
SMILESCOC(=O)[C@H](C)NP(=O)(CC/C=C(\C)CO)Oc1ccccc1
InChIInChI=1S/C16H24NO5P/c1-13(12-18)8-7-11-23(20,17-14(2)16(19)21-3)22-15-9-5-4-6-10-15/h4-6,8-10,14,18H,7,11-12H2,1-3H3,(H,17,20)/b13-8+/t14-,23?/m0/s1
InChIKeyDZZKNRBNLOBURN-JVMCCQDESA-N
MW341.34 g/mol
LogP2.74
Rot. Bonds9

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

methyl (2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate (PubChem CID 153387980) has the molecular formula C16H24NO5P and a molecular weight of 341.34 g/mol. Its IUPAC name is methyl (2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate
PubChem CID153387980
Molecular FormulaC16H24NO5P
Molecular Weight341.34 g/mol
Exact Mass341.14
IUPAC Namemethyl (2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate
SMILESCOC(=O)[C@H](C)NP(=O)(CC/C=C(\C)CO)Oc1ccccc1
InChIInChI=1S/C16H24NO5P/c1-13(12-18)8-7-11-23(20,17-14(2)16(19)21-3)22-15-9-5-4-6-10-15/h4-6,8-10,14,18H,7,11-12H2,1-3H3,(H,17,20)/b13-8+/t14-,23?/m0/s1
InChIKeyDZZKNRBNLOBURN-JVMCCQDESA-N
XLogP2.74
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
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 methyl (2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate (CID 153387980) is methyl (2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate is COC(=O)[C@H](C)NP(=O)(CC/C=C(\C)CO)Oc1ccccc1.
What is the InChIKey of methyl (2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate?
The InChIKey is DZZKNRBNLOBURN-JVMCCQDESA-N. The full InChI is InChI=1S/C16H24NO5P/c1-13(12-18)8-7-11-23(20,17-14(2)16(19)21-3)22-15-9-5-4-6-10-15/h4-6,8-10,14,18H,7,11-12H2,1-3H3,(H,17,20)/b13-8+/t14-,23?/m0/s1.
What are the key properties of methyl (2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate?
methyl (2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate has a molecular weight of 341.34 g/mol, XLogP of 2.74, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 153387980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).