2-amino-3-[[2-docosanoyloxy-3-[(Z)-henicos-11-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid

C49H96NO9P — CID 165180902

IUPAC2-amino-3-[[2-docosanoyloxy-3-[(Z)-henicos-11-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid
SMILESCCCCCCCCC/C=C\CCCCCCCCCCOCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C49H96NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(51)59-46(44-57-60(54,55)58-45-47(50)49(52)53)43-56-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h20,22,46-47H,3-19,21,23-45,50H2,1-2H3,(H,52,53)(H,54,55)/b22-20-
InChIKeyAARSIPSKJLEBLG-XDOYNYLZSA-N
MW874.28 g/mol
LogP14.49
Rot. Bonds49

About 2-amino-3-[[2-docosanoyloxy-3-[(Z)-henicos-11-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid

2-amino-3-[[2-docosanoyloxy-3-[(Z)-henicos-11-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 165180902) has the molecular formula C49H96NO9P and a molecular weight of 874.28 g/mol. Its IUPAC name is 2-amino-3-[[2-docosanoyloxy-3-[(Z)-henicos-11-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

Compound Name2-amino-3-[[2-docosanoyloxy-3-[(Z)-henicos-11-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid
PubChem CID165180902
Molecular FormulaC49H96NO9P
Molecular Weight874.28 g/mol
Exact Mass873.68
IUPAC Name2-amino-3-[[2-docosanoyloxy-3-[(Z)-henicos-11-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid
SMILESCCCCCCCCC/C=C\CCCCCCCCCCOCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C49H96NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(51)59-46(44-57-60(54,55)58-45-47(50)49(52)53)43-56-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h20,22,46-47H,3-19,21,23-45,50H2,1-2H3,(H,52,53)(H,54,55)/b22-20-
InChIKeyAARSIPSKJLEBLG-XDOYNYLZSA-N
XLogP14.49
TPSA154.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds49
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500874.28
LogP ≤ 514.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-[[2-[(Z)-heptadec-9-enoyl]oxy-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 165284238
2-amino-3-[[3-[(Z)-hexacos-15-enoxy]-2-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 165294342
2-amino-3-[[2-decanoyloxy-3-[(Z)-heptadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 165189950
2-amino-3-[[2-[(Z)-hexacos-15-enoyl]oxy-3-octadecoxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 165190268
2-amino-3-[hydroxy-[2-[(Z)-icos-11-enoyl]oxy-3-octadecoxypropoxy]phosphoryl]oxypropanoic acid
CID 165332076
2-amino-3-[[3-hexacosoxy-2-[(Z)-nonadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 165330066
(2S)-2-amino-3-[[(2R)-3-hexadecoxy-2-[(Z)-pentadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 52926095
2-amino-3-[[2-heptadecanoyloxy-3-[(Z)-hexadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 165260958
(2S)-2-amino-3-[hydroxy-[(2R)-2-[(Z)-icos-11-enoyl]oxy-3-icosoxypropoxy]phosphoryl]oxypropanoic acid
CID 52926149
2-amino-3-[[2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-nonadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 165314809
2-amino-3-[hydroxy-[2-[(Z)-nonadec-9-enoyl]oxy-3-tetradecoxypropoxy]phosphoryl]oxypropanoic acid
CID 165238130
2-amino-3-[hydroxy-[2-[(Z)-tetracos-13-enoyl]oxy-3-tricosoxypropoxy]phosphoryl]oxypropanoic acid
CID 165305157

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[[2-docosanoyloxy-3-[(Z)-henicos-11-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid?
The IUPAC name of 2-amino-3-[[2-docosanoyloxy-3-[(Z)-henicos-11-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 165180902) is 2-amino-3-[[2-docosanoyloxy-3-[(Z)-henicos-11-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid.
What is the SMILES notation for 2-amino-3-[[2-docosanoyloxy-3-[(Z)-henicos-11-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid?
The canonical SMILES for 2-amino-3-[[2-docosanoyloxy-3-[(Z)-henicos-11-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid is CCCCCCCCC/C=C\CCCCCCCCCCOCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-amino-3-[[2-docosanoyloxy-3-[(Z)-henicos-11-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid?
The InChIKey is AARSIPSKJLEBLG-XDOYNYLZSA-N. The full InChI is InChI=1S/C49H96NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(51)59-46(44-57-60(54,55)58-45-47(50)49(52)53)43-56-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h20,22,46-47H,3-19,21,23-45,50H2,1-2H3,(H,52,53)(H,54,55)/b22-20-.
What are the key properties of 2-amino-3-[[2-docosanoyloxy-3-[(Z)-henicos-11-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid?
2-amino-3-[[2-docosanoyloxy-3-[(Z)-henicos-11-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 874.28 g/mol, XLogP of 14.49, 49 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[[2-docosanoyloxy-3-[(Z)-henicos-11-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 165180902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).