[(2R)-2-acetyloxy-3-[2-aminoethoxy(hydroxy)phosphoryl]oxypropyl] pentadecanoate

C22H44NO8P — CID 135393490

IUPAC[(2R)-2-acetyloxy-3-[2-aminoethoxy(hydroxy)phosphoryl]oxypropyl] pentadecanoate
SMILESCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(C)=O
InChIInChI=1S/C22H44NO8P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-22(25)28-18-21(31-20(2)24)19-30-32(26,27)29-17-16-23/h21H,3-19,23H2,1-2H3,(H,26,27)/t21-/m1/s1
InChIKeyNTWDJRQDNZOKPJ-OAQYLSRUSA-N
MW481.57 g/mol
LogP4.64
Rot. Bonds22

About [(2R)-2-acetyloxy-3-[2-aminoethoxy(hydroxy)phosphoryl]oxypropyl] pentadecanoate

[(2R)-2-acetyloxy-3-[2-aminoethoxy(hydroxy)phosphoryl]oxypropyl] pentadecanoate (PubChem CID 135393490) has the molecular formula C22H44NO8P and a molecular weight of 481.57 g/mol. Its IUPAC name is [(2R)-2-acetyloxy-3-[2-aminoethoxy(hydroxy)phosphoryl]oxypropyl] pentadecanoate.

Molecular Properties

Compound Name[(2R)-2-acetyloxy-3-[2-aminoethoxy(hydroxy)phosphoryl]oxypropyl] pentadecanoate
PubChem CID135393490
Molecular FormulaC22H44NO8P
Molecular Weight481.57 g/mol
Exact Mass481.28
IUPAC Name[(2R)-2-acetyloxy-3-[2-aminoethoxy(hydroxy)phosphoryl]oxypropyl] pentadecanoate
SMILESCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(C)=O
InChIInChI=1S/C22H44NO8P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-22(25)28-18-21(31-20(2)24)19-30-32(26,27)29-17-16-23/h21H,3-19,23H2,1-2H3,(H,26,27)/t21-/m1/s1
InChIKeyNTWDJRQDNZOKPJ-OAQYLSRUSA-N
XLogP4.64
TPSA134.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

[(2R)-2-acetyloxy-3-[2-aminoethoxy(hydroxy)phosphoryl]oxypropyl] heptanoate
CID 171393582
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadecanoyloxypropyl] pentacosanoate
CID 134732824
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexanoyloxypropyl] dodecanoate
CID 163184852
[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
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-nonanoyloxypropyl] dodecanoate
CID 164890063

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-acetyloxy-3-[2-aminoethoxy(hydroxy)phosphoryl]oxypropyl] pentadecanoate?
The IUPAC name of [(2R)-2-acetyloxy-3-[2-aminoethoxy(hydroxy)phosphoryl]oxypropyl] pentadecanoate (CID 135393490) is [(2R)-2-acetyloxy-3-[2-aminoethoxy(hydroxy)phosphoryl]oxypropyl] pentadecanoate.
What is the SMILES notation for [(2R)-2-acetyloxy-3-[2-aminoethoxy(hydroxy)phosphoryl]oxypropyl] pentadecanoate?
The canonical SMILES for [(2R)-2-acetyloxy-3-[2-aminoethoxy(hydroxy)phosphoryl]oxypropyl] pentadecanoate is CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(C)=O.
What is the InChIKey of [(2R)-2-acetyloxy-3-[2-aminoethoxy(hydroxy)phosphoryl]oxypropyl] pentadecanoate?
The InChIKey is NTWDJRQDNZOKPJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H44NO8P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-22(25)28-18-21(31-20(2)24)19-30-32(26,27)29-17-16-23/h21H,3-19,23H2,1-2H3,(H,26,27)/t21-/m1/s1.
What are the key properties of [(2R)-2-acetyloxy-3-[2-aminoethoxy(hydroxy)phosphoryl]oxypropyl] pentadecanoate?
[(2R)-2-acetyloxy-3-[2-aminoethoxy(hydroxy)phosphoryl]oxypropyl] pentadecanoate has a molecular weight of 481.57 g/mol, XLogP of 4.64, 22 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-acetyloxy-3-[2-aminoethoxy(hydroxy)phosphoryl]oxypropyl] pentadecanoate is sourced from PubChem (CID 135393490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).