2-amino-3-[(2-hexacosanoyloxy-3-undecoxypropoxy)-hydroxyphosphoryl]oxypropanoic acid

C43H86NO9P — CID 165324221

IUPAC2-amino-3-[(2-hexacosanoyloxy-3-undecoxypropoxy)-hydroxyphosphoryl]oxypropanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O
InChIInChI=1S/C43H86NO9P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-42(45)53-40(38-51-54(48,49)52-39-41(44)43(46)47)37-50-36-34-32-30-28-12-10-8-6-4-2/h40-41H,3-39,44H2,1-2H3,(H,46,47)(H,48,49)
InChIKeyXSEDIORAMOBMJA-UHFFFAOYSA-N
MW792.13 g/mol
LogP12.37
Rot. Bonds44

About 2-amino-3-[(2-hexacosanoyloxy-3-undecoxypropoxy)-hydroxyphosphoryl]oxypropanoic acid

2-amino-3-[(2-hexacosanoyloxy-3-undecoxypropoxy)-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 165324221) has the molecular formula C43H86NO9P and a molecular weight of 792.13 g/mol. Its IUPAC name is 2-amino-3-[(2-hexacosanoyloxy-3-undecoxypropoxy)-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

Compound Name2-amino-3-[(2-hexacosanoyloxy-3-undecoxypropoxy)-hydroxyphosphoryl]oxypropanoic acid
PubChem CID165324221
Molecular FormulaC43H86NO9P
Molecular Weight792.13 g/mol
Exact Mass791.60
IUPAC Name2-amino-3-[(2-hexacosanoyloxy-3-undecoxypropoxy)-hydroxyphosphoryl]oxypropanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O
InChIInChI=1S/C43H86NO9P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-42(45)53-40(38-51-54(48,49)52-39-41(44)43(46)47)37-50-36-34-32-30-28-12-10-8-6-4-2/h40-41H,3-39,44H2,1-2H3,(H,46,47)(H,48,49)
InChIKeyXSEDIORAMOBMJA-UHFFFAOYSA-N
XLogP12.37
TPSA154.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds44
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.13
LogP ≤ 512.37
H-Bond Donors ≤ 53
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

2-amino-3-[(2-decanoyloxy-3-tetradecoxypropoxy)-hydroxyphosphoryl]oxypropanoic acid
CID 165243652
(2S)-2-amino-3-[hydroxy-[(2R)-3-octadecoxy-2-pentadecanoyloxypropoxy]phosphoryl]oxypropanoic acid
CID 52926111
2-amino-3-[hydroxy-(2-icosanoyloxy-3-tridecoxypropoxy)phosphoryl]oxypropanoic acid
CID 165181627
2-amino-3-[(3-dodecoxy-2-heptadecanoyloxypropoxy)-hydroxyphosphoryl]oxypropanoic acid
CID 165271039
2-amino-3-[(3-hexacosoxy-2-tridecanoyloxypropoxy)-hydroxyphosphoryl]oxypropanoic acid
CID 165320184
2-amino-3-[hydroxy-(2-tridecanoyloxy-3-tridecoxypropoxy)phosphoryl]oxypropanoic acid
CID 165226614
2-amino-3-[hydroxy-(2-tetracosanoyloxy-3-undecoxypropoxy)phosphoryl]oxypropanoic acid
CID 165297342
2-amino-3-[hydroxy-(3-tetradecoxy-2-tricosanoyloxypropoxy)phosphoryl]oxypropanoic acid
CID 165280058
2-amino-3-[(2-decanoyloxy-3-hexacosoxypropoxy)-hydroxyphosphoryl]oxypropanoic acid
CID 165227427
2-amino-3-[hydroxy-(2-nonadecanoyloxy-3-tricosoxypropoxy)phosphoryl]oxypropanoic acid
CID 165202439
2-amino-3-[hydroxy-(2-tetradecanoyloxy-3-tetradecoxypropoxy)phosphoryl]oxypropanoic acid
CID 165293648
2-amino-3-[(2-hexadecanoyloxy-3-icosoxypropoxy)-hydroxyphosphoryl]oxypropanoic acid
CID 75959067

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(2-hexacosanoyloxy-3-undecoxypropoxy)-hydroxyphosphoryl]oxypropanoic acid?
The IUPAC name of 2-amino-3-[(2-hexacosanoyloxy-3-undecoxypropoxy)-hydroxyphosphoryl]oxypropanoic acid (CID 165324221) is 2-amino-3-[(2-hexacosanoyloxy-3-undecoxypropoxy)-hydroxyphosphoryl]oxypropanoic acid.
What is the SMILES notation for 2-amino-3-[(2-hexacosanoyloxy-3-undecoxypropoxy)-hydroxyphosphoryl]oxypropanoic acid?
The canonical SMILES for 2-amino-3-[(2-hexacosanoyloxy-3-undecoxypropoxy)-hydroxyphosphoryl]oxypropanoic acid is CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O.
What is the InChIKey of 2-amino-3-[(2-hexacosanoyloxy-3-undecoxypropoxy)-hydroxyphosphoryl]oxypropanoic acid?
The InChIKey is XSEDIORAMOBMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H86NO9P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-42(45)53-40(38-51-54(48,49)52-39-41(44)43(46)47)37-50-36-34-32-30-28-12-10-8-6-4-2/h40-41H,3-39,44H2,1-2H3,(H,46,47)(H,48,49).
What are the key properties of 2-amino-3-[(2-hexacosanoyloxy-3-undecoxypropoxy)-hydroxyphosphoryl]oxypropanoic acid?
2-amino-3-[(2-hexacosanoyloxy-3-undecoxypropoxy)-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 792.13 g/mol, XLogP of 12.37, 44 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(2-hexacosanoyloxy-3-undecoxypropoxy)-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 165324221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).