[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-methylpropyl] octadecanoate

C24H50NO6P — CID 126575031

IUPAC[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-methylpropyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](C)COP(=O)(O)OCCN
InChIInChI=1S/C24H50NO6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(26)29-21-23(2)22-31-32(27,28)30-20-19-25/h23H,3-22,25H2,1-2H3,(H,27,28)/t23-/m1/s1
InChIKeyKWZYRGZWZPLKJN-HSZRJFAPSA-N
MW479.64 g/mol
LogP6.52
Rot. Bonds24

About [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-methylpropyl] octadecanoate

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-methylpropyl] octadecanoate (PubChem CID 126575031) has the molecular formula C24H50NO6P and a molecular weight of 479.64 g/mol. Its IUPAC name is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-methylpropyl] octadecanoate.

Molecular Properties

Compound Name[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-methylpropyl] octadecanoate
PubChem CID126575031
Molecular FormulaC24H50NO6P
Molecular Weight479.64 g/mol
Exact Mass479.34
IUPAC Name[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-methylpropyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](C)COP(=O)(O)OCCN
InChIInChI=1S/C24H50NO6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(26)29-21-23(2)22-31-32(27,28)30-20-19-25/h23H,3-22,25H2,1-2H3,(H,27,28)/t23-/m1/s1
InChIKeyKWZYRGZWZPLKJN-HSZRJFAPSA-N
XLogP6.52
TPSA108.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.64
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] nonadecanoate
CID 75958075
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] icosanoate
CID 52925131
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexanoyloxypropan-2-yl] heptanoate
CID 155295757
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexanoyloxypropyl] tetradecanoate
CID 162639709
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-undecanoyloxypropan-2-yl] heptacosanoate
CID 138205000
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexanoyloxypropan-2-yl] henicosanoate
CID 138229083
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tridecanoyloxypropyl] pentacosanoate
CID 134757740
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-decanoyloxypropan-2-yl] docosanoate
CID 133028493
[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-decanoyloxypropyl] pentadecanoate
CID 134780199
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-nonanoyloxypropan-2-yl] tetradecanoate
CID 163410151
[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] tetracosanoate
CID 134720643
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tetracosanoyloxypropyl] pentacosanoate
CID 134762682

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-methylpropyl] octadecanoate?
The IUPAC name of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-methylpropyl] octadecanoate (CID 126575031) is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-methylpropyl] octadecanoate.
What is the SMILES notation for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-methylpropyl] octadecanoate?
The canonical SMILES for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-methylpropyl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](C)COP(=O)(O)OCCN.
What is the InChIKey of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-methylpropyl] octadecanoate?
The InChIKey is KWZYRGZWZPLKJN-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H50NO6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(26)29-21-23(2)22-31-32(27,28)30-20-19-25/h23H,3-22,25H2,1-2H3,(H,27,28)/t23-/m1/s1.
What are the key properties of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-methylpropyl] octadecanoate?
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-methylpropyl] octadecanoate has a molecular weight of 479.64 g/mol, XLogP of 6.52, 24 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-methylpropyl] octadecanoate is sourced from PubChem (CID 126575031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).