2-amino-3-[(2-heptacosanoyloxy-3-hexacosanoyloxypropoxy)-hydroxyphosphoryl]oxypropanoic acid

C59H116NO10P — CID 138245158

IUPAC2-amino-3-[(2-heptacosanoyloxy-3-hexacosanoyloxypropoxy)-hydroxyphosphoryl]oxypropanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O
InChIInChI=1S/C59H116NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-58(62)70-55(53-68-71(65,66)69-54-56(60)59(63)64)52-67-57(61)50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h55-56H,3-54,60H2,1-2H3,(H,63,64)(H,65,66)
InChIKeyQLODNNSTQGDJCF-UHFFFAOYSA-N
MW1030.55 g/mol
LogP18.14
Rot. Bonds59

About 2-amino-3-[(2-heptacosanoyloxy-3-hexacosanoyloxypropoxy)-hydroxyphosphoryl]oxypropanoic acid

2-amino-3-[(2-heptacosanoyloxy-3-hexacosanoyloxypropoxy)-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 138245158) has the molecular formula C59H116NO10P and a molecular weight of 1030.55 g/mol. Its IUPAC name is 2-amino-3-[(2-heptacosanoyloxy-3-hexacosanoyloxypropoxy)-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

Compound Name2-amino-3-[(2-heptacosanoyloxy-3-hexacosanoyloxypropoxy)-hydroxyphosphoryl]oxypropanoic acid
PubChem CID138245158
Molecular FormulaC59H116NO10P
Molecular Weight1030.55 g/mol
Exact Mass1029.83
IUPAC Name2-amino-3-[(2-heptacosanoyloxy-3-hexacosanoyloxypropoxy)-hydroxyphosphoryl]oxypropanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O
InChIInChI=1S/C59H116NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-58(62)70-55(53-68-71(65,66)69-54-56(60)59(63)64)52-67-57(61)50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h55-56H,3-54,60H2,1-2H3,(H,63,64)(H,65,66)
InChIKeyQLODNNSTQGDJCF-UHFFFAOYSA-N
XLogP18.14
TPSA171.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds59
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001030.55
LogP ≤ 518.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

(2S)-2-amino-3-[[(2R)-3-docosanoyloxy-2-tricosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 134755202
(2R)-2-amino-3-[hydroxy-[(2S)-3-nonadecanoyloxy-2-tridecanoyloxypropoxy]phosphoryl]oxypropanoic acid
CID 134770461
2-amino-3-[(2-hexacosanoyloxy-3-tetracosanoyloxypropoxy)-hydroxyphosphoryl]oxypropanoic acid
CID 133038478
(2S)-2-amino-3-[[(2R)-2-henicosanoyloxy-3-heptadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 52925353
(2R)-2-amino-3-[hydroxy-[(2S)-3-icosanoyloxy-2-tridecanoyloxypropoxy]phosphoryl]oxypropanoic acid
CID 134744605
(2S)-2-amino-3-[[(2R)-2-henicosanoyloxy-3-icosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 52925634
(2S)-2-amino-3-[[(2R)-2,3-di(heptanoyloxy)propoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 172994708
2-amino-3-[(3-decanoyloxy-2-docosanoyloxypropoxy)-hydroxyphosphoryl]oxypropanoic acid
CID 133036477
2-amino-3-[(3-dodecanoyloxy-2-henicosanoyloxypropoxy)-hydroxyphosphoryl]oxypropanoic acid
CID 75958101
2-amino-3-[(2-decanoyloxy-3-nonanoyloxypropoxy)-hydroxyphosphoryl]oxypropanoic acid
CID 138147501
2-amino-3-[hydroxy-(2-icosanoyloxy-3-pentadecanoyloxypropoxy)phosphoryl]oxypropanoic acid
CID 75958187
(2R)-2-amino-3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 92863351

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(2-heptacosanoyloxy-3-hexacosanoyloxypropoxy)-hydroxyphosphoryl]oxypropanoic acid?
The IUPAC name of 2-amino-3-[(2-heptacosanoyloxy-3-hexacosanoyloxypropoxy)-hydroxyphosphoryl]oxypropanoic acid (CID 138245158) is 2-amino-3-[(2-heptacosanoyloxy-3-hexacosanoyloxypropoxy)-hydroxyphosphoryl]oxypropanoic acid.
What is the SMILES notation for 2-amino-3-[(2-heptacosanoyloxy-3-hexacosanoyloxypropoxy)-hydroxyphosphoryl]oxypropanoic acid?
The canonical SMILES for 2-amino-3-[(2-heptacosanoyloxy-3-hexacosanoyloxypropoxy)-hydroxyphosphoryl]oxypropanoic acid is CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O.
What is the InChIKey of 2-amino-3-[(2-heptacosanoyloxy-3-hexacosanoyloxypropoxy)-hydroxyphosphoryl]oxypropanoic acid?
The InChIKey is QLODNNSTQGDJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H116NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-58(62)70-55(53-68-71(65,66)69-54-56(60)59(63)64)52-67-57(61)50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h55-56H,3-54,60H2,1-2H3,(H,63,64)(H,65,66).
What are the key properties of 2-amino-3-[(2-heptacosanoyloxy-3-hexacosanoyloxypropoxy)-hydroxyphosphoryl]oxypropanoic acid?
2-amino-3-[(2-heptacosanoyloxy-3-hexacosanoyloxypropoxy)-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 1030.55 g/mol, XLogP of 18.14, 59 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(2-heptacosanoyloxy-3-hexacosanoyloxypropoxy)-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 138245158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).