3-[(3-acetyloxy-2-tricosanoyloxypropoxy)-hydroxyphosphoryl]oxy-2-aminopropanoic acid

C31H60NO10P — CID 138200391

IUPAC3-[(3-acetyloxy-2-tricosanoyloxypropoxy)-hydroxyphosphoryl]oxy-2-aminopropanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(C)=O)COP(=O)(O)OCC(N)C(=O)O
InChIInChI=1S/C31H60NO10P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-30(34)42-28(24-39-27(2)33)25-40-43(37,38)41-26-29(32)31(35)36/h28-29H,3-26,32H2,1-2H3,(H,35,36)(H,37,38)
InChIKeyLCOCPTMIVLZCLZ-UHFFFAOYSA-N
MW637.79 g/mol
LogP7.22
Rot. Bonds31

About 3-[(3-acetyloxy-2-tricosanoyloxypropoxy)-hydroxyphosphoryl]oxy-2-aminopropanoic acid

3-[(3-acetyloxy-2-tricosanoyloxypropoxy)-hydroxyphosphoryl]oxy-2-aminopropanoic acid (PubChem CID 138200391) has the molecular formula C31H60NO10P and a molecular weight of 637.79 g/mol. Its IUPAC name is 3-[(3-acetyloxy-2-tricosanoyloxypropoxy)-hydroxyphosphoryl]oxy-2-aminopropanoic acid.

Molecular Properties

Compound Name3-[(3-acetyloxy-2-tricosanoyloxypropoxy)-hydroxyphosphoryl]oxy-2-aminopropanoic acid
PubChem CID138200391
Molecular FormulaC31H60NO10P
Molecular Weight637.79 g/mol
Exact Mass637.40
IUPAC Name3-[(3-acetyloxy-2-tricosanoyloxypropoxy)-hydroxyphosphoryl]oxy-2-aminopropanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(C)=O)COP(=O)(O)OCC(N)C(=O)O
InChIInChI=1S/C31H60NO10P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-30(34)42-28(24-39-27(2)33)25-40-43(37,38)41-26-29(32)31(35)36/h28-29H,3-26,32H2,1-2H3,(H,35,36)(H,37,38)
InChIKeyLCOCPTMIVLZCLZ-UHFFFAOYSA-N
XLogP7.22
TPSA171.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds31
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.79
LogP ≤ 57.22
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)-3-[[(2R)-3-acetyloxy-2-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-aminopropanoic acid
CID 154573919
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
(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
(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

Frequently Asked Questions

What is the IUPAC name of 3-[(3-acetyloxy-2-tricosanoyloxypropoxy)-hydroxyphosphoryl]oxy-2-aminopropanoic acid?
The IUPAC name of 3-[(3-acetyloxy-2-tricosanoyloxypropoxy)-hydroxyphosphoryl]oxy-2-aminopropanoic acid (CID 138200391) is 3-[(3-acetyloxy-2-tricosanoyloxypropoxy)-hydroxyphosphoryl]oxy-2-aminopropanoic acid.
What is the SMILES notation for 3-[(3-acetyloxy-2-tricosanoyloxypropoxy)-hydroxyphosphoryl]oxy-2-aminopropanoic acid?
The canonical SMILES for 3-[(3-acetyloxy-2-tricosanoyloxypropoxy)-hydroxyphosphoryl]oxy-2-aminopropanoic acid is CCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(C)=O)COP(=O)(O)OCC(N)C(=O)O.
What is the InChIKey of 3-[(3-acetyloxy-2-tricosanoyloxypropoxy)-hydroxyphosphoryl]oxy-2-aminopropanoic acid?
The InChIKey is LCOCPTMIVLZCLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H60NO10P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-30(34)42-28(24-39-27(2)33)25-40-43(37,38)41-26-29(32)31(35)36/h28-29H,3-26,32H2,1-2H3,(H,35,36)(H,37,38).
What are the key properties of 3-[(3-acetyloxy-2-tricosanoyloxypropoxy)-hydroxyphosphoryl]oxy-2-aminopropanoic acid?
3-[(3-acetyloxy-2-tricosanoyloxypropoxy)-hydroxyphosphoryl]oxy-2-aminopropanoic acid has a molecular weight of 637.79 g/mol, XLogP of 7.22, 31 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-acetyloxy-2-tricosanoyloxypropoxy)-hydroxyphosphoryl]oxy-2-aminopropanoic acid is sourced from PubChem (CID 138200391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).