[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] pentadecanoate

C20H42NO7P — CID 53480921

IUPAC[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] pentadecanoate
SMILESCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)(O)OCCN
InChIInChI=1S/C20H42NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20(23)28-19(17-22)18-27-29(24,25)26-16-15-21/h19,22H,2-18,21H2,1H3,(H,24,25)/t19-/m1/s1
InChIKeyGIUNBNKDUHWVHI-LJQANCHMSA-N
MW439.53 g/mol
LogP4.07
Rot. Bonds21

About [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] pentadecanoate

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] pentadecanoate (PubChem CID 53480921) has the molecular formula C20H42NO7P and a molecular weight of 439.53 g/mol. Its IUPAC name is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] pentadecanoate.

Molecular Properties

Compound Name[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] pentadecanoate
PubChem CID53480921
Molecular FormulaC20H42NO7P
Molecular Weight439.53 g/mol
Exact Mass439.27
IUPAC Name[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] pentadecanoate
SMILESCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)(O)OCCN
InChIInChI=1S/C20H42NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20(23)28-19(17-22)18-27-29(24,25)26-16-15-21/h19,22H,2-18,21H2,1H3,(H,24,25)/t19-/m1/s1
InChIKeyGIUNBNKDUHWVHI-LJQANCHMSA-N
XLogP4.07
TPSA128.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] hexadecanoate;N,N-diethylethanamine
CID 172847118
[(2S)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] (Z)-octadec-9-enoate
CID 87662549
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] icos-11-enoate
CID 162789374
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] (E)-octadec-9-enoate
CID 71571632
[(2S)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] octadec-9-enoate
CID 91086046
[1-[(2-hexanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] tricosanoate
CID 138229478
[1-[(2-decanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] hexacosanoate
CID 138231386
[1-hydroxy-3-[hydroxy-(3-hydroxy-2-nonanoyloxypropoxy)phosphoryl]oxypropan-2-yl] henicosanoate
CID 138234615
[1-hydroxy-3-[hydroxy-(3-hydroxy-2-tridecanoyloxypropoxy)phosphoryl]oxypropan-2-yl] nonadecanoate
CID 138225186
[1-[(2-dodecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] heptacosanoate
CID 138123819
[1-[(2-heptanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] tetradecanoate
CID 138299295
[1-hydroxy-3-[hydroxy-(3-hydroxy-2-tridecanoyloxypropoxy)phosphoryl]oxypropan-2-yl] octadecanoate
CID 138168967

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] pentadecanoate?
The IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] pentadecanoate (CID 53480921) is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] pentadecanoate.
What is the SMILES notation for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] pentadecanoate?
The canonical SMILES for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] pentadecanoate is CCCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)(O)OCCN.
What is the InChIKey of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] pentadecanoate?
The InChIKey is GIUNBNKDUHWVHI-LJQANCHMSA-N. The full InChI is InChI=1S/C20H42NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20(23)28-19(17-22)18-27-29(24,25)26-16-15-21/h19,22H,2-18,21H2,1H3,(H,24,25)/t19-/m1/s1.
What are the key properties of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] pentadecanoate?
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] pentadecanoate has a molecular weight of 439.53 g/mol, XLogP of 4.07, 21 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] pentadecanoate is sourced from PubChem (CID 53480921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).