3-[(3-acetyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(tetracosanoylamino)propanoic acid

C32H62NO10P — CID 165285885

IUPAC3-[(3-acetyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(tetracosanoylamino)propanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)(O)OCC(O)COC(C)=O)C(=O)O
InChIInChI=1S/C32H62NO10P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-31(36)33-30(32(37)38)27-43-44(39,40)42-26-29(35)25-41-28(2)34/h29-30,35H,3-27H2,1-2H3,(H,33,36)(H,37,38)(H,39,40)
InChIKeyRBYWNIRSWRZQMT-UHFFFAOYSA-N
MW651.82 g/mol
LogP7.22
Rot. Bonds32

About 3-[(3-acetyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(tetracosanoylamino)propanoic acid

3-[(3-acetyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(tetracosanoylamino)propanoic acid (PubChem CID 165285885) has the molecular formula C32H62NO10P and a molecular weight of 651.82 g/mol. Its IUPAC name is 3-[(3-acetyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(tetracosanoylamino)propanoic acid.

Molecular Properties

Compound Name3-[(3-acetyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(tetracosanoylamino)propanoic acid
PubChem CID165285885
Molecular FormulaC32H62NO10P
Molecular Weight651.82 g/mol
Exact Mass651.41
IUPAC Name3-[(3-acetyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(tetracosanoylamino)propanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)(O)OCC(O)COC(C)=O)C(=O)O
InChIInChI=1S/C32H62NO10P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-31(36)33-30(32(37)38)27-43-44(39,40)42-26-29(35)25-41-28(2)34/h29-30,35H,3-27H2,1-2H3,(H,33,36)(H,37,38)(H,39,40)
InChIKeyRBYWNIRSWRZQMT-UHFFFAOYSA-N
XLogP7.22
TPSA168.69 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds32
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.82
LogP ≤ 57.22
H-Bond Donors ≤ 54
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

3-[(3-acetyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(henicosanoylamino)propanoic acid
CID 165256913
2-(heptanoylamino)-3-[hydroxy-(2-hydroxy-3-pentacosanoyloxypropoxy)phosphoryl]oxypropanoic acid
CID 165263543
2-(heptanoylamino)-3-[hydroxy-(2-hydroxy-3-pentadecanoyloxypropoxy)phosphoryl]oxypropanoic acid
CID 165214481
3-[(3-heptadecanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(pentacosanoylamino)propanoic acid
CID 165235081
3-[hydroxy-(2-hydroxy-3-undecanoyloxypropoxy)phosphoryl]oxy-2-(nonadecanoylamino)propanoic acid
CID 165273509
2-(hexacosanoylamino)-3-[hydroxy-(2-hydroxy-3-nonanoyloxypropoxy)phosphoryl]oxypropanoic acid
CID 165181652
3-[(3-heptanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(icosanoylamino)propanoic acid
CID 165320691
3-[(3-docosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(tricosanoylamino)propanoic acid
CID 165194768
3-[(3-dodecanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(heptanoylamino)propanoic acid
CID 165288810
3-[(3-henicosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(octanoylamino)propanoic acid
CID 165181882
3-[(3-docosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(hexacosanoylamino)propanoic acid
CID 165277211
2-(henicosanoylamino)-3-[hydroxy-(2-hydroxy-3-nonanoyloxypropoxy)phosphoryl]oxypropanoic acid
CID 165233619

Frequently Asked Questions

What is the IUPAC name of 3-[(3-acetyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(tetracosanoylamino)propanoic acid?
The IUPAC name of 3-[(3-acetyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(tetracosanoylamino)propanoic acid (CID 165285885) is 3-[(3-acetyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(tetracosanoylamino)propanoic acid.
What is the SMILES notation for 3-[(3-acetyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(tetracosanoylamino)propanoic acid?
The canonical SMILES for 3-[(3-acetyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(tetracosanoylamino)propanoic acid is CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)(O)OCC(O)COC(C)=O)C(=O)O.
What is the InChIKey of 3-[(3-acetyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(tetracosanoylamino)propanoic acid?
The InChIKey is RBYWNIRSWRZQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H62NO10P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-31(36)33-30(32(37)38)27-43-44(39,40)42-26-29(35)25-41-28(2)34/h29-30,35H,3-27H2,1-2H3,(H,33,36)(H,37,38)(H,39,40).
What are the key properties of 3-[(3-acetyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(tetracosanoylamino)propanoic acid?
3-[(3-acetyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(tetracosanoylamino)propanoic acid has a molecular weight of 651.82 g/mol, XLogP of 7.22, 32 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-acetyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(tetracosanoylamino)propanoic acid is sourced from PubChem (CID 165285885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).