3-[(3-henicosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(octanoylamino)propanoic acid

C35H68NO10P — CID 165181882

IUPAC3-[(3-henicosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(octanoylamino)propanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(NC(=O)CCCCCCC)C(=O)O
InChIInChI=1S/C35H68NO10P/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-23-25-27-34(39)44-28-31(37)29-45-47(42,43)46-30-32(35(40)41)36-33(38)26-24-22-8-6-4-2/h31-32,37H,3-30H2,1-2H3,(H,36,38)(H,40,41)(H,42,43)
InChIKeyAEQLTRWPSHUJKF-UHFFFAOYSA-N
MW693.90 g/mol
LogP8.39
Rot. Bonds35

About 3-[(3-henicosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(octanoylamino)propanoic acid

3-[(3-henicosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(octanoylamino)propanoic acid (PubChem CID 165181882) has the molecular formula C35H68NO10P and a molecular weight of 693.90 g/mol. Its IUPAC name is 3-[(3-henicosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(octanoylamino)propanoic acid.

Molecular Properties

Compound Name3-[(3-henicosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(octanoylamino)propanoic acid
PubChem CID165181882
Molecular FormulaC35H68NO10P
Molecular Weight693.90 g/mol
Exact Mass693.46
IUPAC Name3-[(3-henicosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(octanoylamino)propanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(NC(=O)CCCCCCC)C(=O)O
InChIInChI=1S/C35H68NO10P/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-23-25-27-34(39)44-28-31(37)29-45-47(42,43)46-30-32(35(40)41)36-33(38)26-24-22-8-6-4-2/h31-32,37H,3-30H2,1-2H3,(H,36,38)(H,40,41)(H,42,43)
InChIKeyAEQLTRWPSHUJKF-UHFFFAOYSA-N
XLogP8.39
TPSA168.69 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds35
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.90
LogP ≤ 58.39
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

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
2-(heptanoylamino)-3-[hydroxy-(2-hydroxy-3-pentacosanoyloxypropoxy)phosphoryl]oxypropanoic acid
CID 165263543
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
3-[hydroxy-(2-hydroxy-3-pentacosanoyloxypropoxy)phosphoryl]oxy-2-(undecanoylamino)propanoic acid
CID 165263524
3-[hydroxy-(2-hydroxy-3-tricosanoyloxypropoxy)phosphoryl]oxy-2-(octadecanoylamino)propanoic acid
CID 165252642

Frequently Asked Questions

What is the IUPAC name of 3-[(3-henicosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(octanoylamino)propanoic acid?
The IUPAC name of 3-[(3-henicosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(octanoylamino)propanoic acid (CID 165181882) is 3-[(3-henicosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(octanoylamino)propanoic acid.
What is the SMILES notation for 3-[(3-henicosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(octanoylamino)propanoic acid?
The canonical SMILES for 3-[(3-henicosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(octanoylamino)propanoic acid is CCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(NC(=O)CCCCCCC)C(=O)O.
What is the InChIKey of 3-[(3-henicosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(octanoylamino)propanoic acid?
The InChIKey is AEQLTRWPSHUJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H68NO10P/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-23-25-27-34(39)44-28-31(37)29-45-47(42,43)46-30-32(35(40)41)36-33(38)26-24-22-8-6-4-2/h31-32,37H,3-30H2,1-2H3,(H,36,38)(H,40,41)(H,42,43).
What are the key properties of 3-[(3-henicosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(octanoylamino)propanoic acid?
3-[(3-henicosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(octanoylamino)propanoic acid has a molecular weight of 693.90 g/mol, XLogP of 8.39, 35 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-henicosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(octanoylamino)propanoic acid is sourced from PubChem (CID 165181882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).