[(E,2R)-2-amino-3-hydroxyoctadec-4-enyl] tert-butyl hydrogen phosphate

C22H46NO5P — CID 164775683

IUPAC[(E,2R)-2-amino-3-hydroxyoctadec-4-enyl] tert-butyl hydrogen phosphate
SMILESCCCCCCCCCCCCC/C=C/C(O)[C@H](N)COP(=O)(O)OC(C)(C)C
InChIInChI=1S/C22H46NO5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(24)20(23)19-27-29(25,26)28-22(2,3)4/h17-18,20-21,24H,5-16,19,23H2,1-4H3,(H,25,26)/b18-17+/t20-,21?/m1/s1
InChIKeyFYINTSIKEFHVEV-OTMUSEFRSA-N
MW435.59 g/mol
LogP5.86
Rot. Bonds18

About [(E,2R)-2-amino-3-hydroxyoctadec-4-enyl] tert-butyl hydrogen phosphate

[(E,2R)-2-amino-3-hydroxyoctadec-4-enyl] tert-butyl hydrogen phosphate (PubChem CID 164775683) has the molecular formula C22H46NO5P and a molecular weight of 435.59 g/mol. Its IUPAC name is [(E,2R)-2-amino-3-hydroxyoctadec-4-enyl] tert-butyl hydrogen phosphate.

Molecular Properties

Compound Name[(E,2R)-2-amino-3-hydroxyoctadec-4-enyl] tert-butyl hydrogen phosphate
PubChem CID164775683
Molecular FormulaC22H46NO5P
Molecular Weight435.59 g/mol
Exact Mass435.31
IUPAC Name[(E,2R)-2-amino-3-hydroxyoctadec-4-enyl] tert-butyl hydrogen phosphate
SMILESCCCCCCCCCCCCC/C=C/C(O)[C@H](N)COP(=O)(O)OC(C)(C)C
InChIInChI=1S/C22H46NO5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(24)20(23)19-27-29(25,26)28-22(2,3)4/h17-18,20-21,24H,5-16,19,23H2,1-4H3,(H,25,26)/b18-17+/t20-,21?/m1/s1
InChIKeyFYINTSIKEFHVEV-OTMUSEFRSA-N
XLogP5.86
TPSA102.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.59
LogP ≤ 55.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(E,2S,3S)-2-amino-3-hydroxypentadec-4-enyl] dihydrogen phosphate
CID 10149938
2-amino-1-methoxyoctadec-4-en-3-ol
CID 54490244
[(E)-2-amino-3-hydroxyoctadec-4-enyl] 2-hydroxyacetate
CID 22406525
(E)-2-aminoheptadec-4-ene-1,3-diol
CID 14767873
(2S,3R)-2-aminopentadec-4-ene-1,3-diol
CID 171149174
(E,2S,3R)-2-amino-1-fluorooctadec-4-en-3-ol
CID 87803016
2-aminoethylphosphonic acid;(E)-2-aminooctadec-4-ene-1,3-diol
CID 175557375
sodium N-[(E,2R,3S)-1-[[(2S)-2-amino-2-carboxyethoxy]-hydroxyphosphoryl]oxy-3-hydroxyoctadec-4-en-2-yl]hexadecanimidate
CID 102196306
2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 169434896
2-aminoethyl [(E)-3-hydroxy-2-(icosanoylamino)tridec-4-enyl] hydrogen phosphate
CID 165258419
2-aminoethyl [(E)-2-(hexadecanoylamino)-3-hydroxypentacos-4-enyl] hydrogen phosphate
CID 165255094
2-aminoethyl [(E,2S,3R)-3-hydroxy-2-(tetracosanoylamino)hexadec-4-enyl] hydrogen phosphate
CID 70699009

Frequently Asked Questions

What is the IUPAC name of [(E,2R)-2-amino-3-hydroxyoctadec-4-enyl] tert-butyl hydrogen phosphate?
The IUPAC name of [(E,2R)-2-amino-3-hydroxyoctadec-4-enyl] tert-butyl hydrogen phosphate (CID 164775683) is [(E,2R)-2-amino-3-hydroxyoctadec-4-enyl] tert-butyl hydrogen phosphate.
What is the SMILES notation for [(E,2R)-2-amino-3-hydroxyoctadec-4-enyl] tert-butyl hydrogen phosphate?
The canonical SMILES for [(E,2R)-2-amino-3-hydroxyoctadec-4-enyl] tert-butyl hydrogen phosphate is CCCCCCCCCCCCC/C=C/C(O)[C@H](N)COP(=O)(O)OC(C)(C)C.
What is the InChIKey of [(E,2R)-2-amino-3-hydroxyoctadec-4-enyl] tert-butyl hydrogen phosphate?
The InChIKey is FYINTSIKEFHVEV-OTMUSEFRSA-N. The full InChI is InChI=1S/C22H46NO5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(24)20(23)19-27-29(25,26)28-22(2,3)4/h17-18,20-21,24H,5-16,19,23H2,1-4H3,(H,25,26)/b18-17+/t20-,21?/m1/s1.
What are the key properties of [(E,2R)-2-amino-3-hydroxyoctadec-4-enyl] tert-butyl hydrogen phosphate?
[(E,2R)-2-amino-3-hydroxyoctadec-4-enyl] tert-butyl hydrogen phosphate has a molecular weight of 435.59 g/mol, XLogP of 5.86, 18 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2R)-2-amino-3-hydroxyoctadec-4-enyl] tert-butyl hydrogen phosphate is sourced from PubChem (CID 164775683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).