3-[(3-dodecanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(heptanoylamino)propanoic acid

C25H48NO10P — CID 165288810

IUPAC3-[(3-dodecanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(heptanoylamino)propanoic acid
SMILESCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(NC(=O)CCCCCC)C(=O)O
InChIInChI=1S/C25H48NO10P/c1-3-5-7-9-10-11-12-13-15-17-24(29)34-18-21(27)19-35-37(32,33)36-20-22(25(30)31)26-23(28)16-14-8-6-4-2/h21-22,27H,3-20H2,1-2H3,(H,26,28)(H,30,31)(H,32,33)
InChIKeyRNLAYFGTPZKCQC-UHFFFAOYSA-N
MW553.63 g/mol
LogP4.48
Rot. Bonds25

About 3-[(3-dodecanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(heptanoylamino)propanoic acid

3-[(3-dodecanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(heptanoylamino)propanoic acid (PubChem CID 165288810) has the molecular formula C25H48NO10P and a molecular weight of 553.63 g/mol. Its IUPAC name is 3-[(3-dodecanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(heptanoylamino)propanoic acid.

Molecular Properties

Compound Name3-[(3-dodecanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(heptanoylamino)propanoic acid
PubChem CID165288810
Molecular FormulaC25H48NO10P
Molecular Weight553.63 g/mol
Exact Mass553.30
IUPAC Name3-[(3-dodecanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(heptanoylamino)propanoic acid
SMILESCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(NC(=O)CCCCCC)C(=O)O
InChIInChI=1S/C25H48NO10P/c1-3-5-7-9-10-11-12-13-15-17-24(29)34-18-21(27)19-35-37(32,33)36-20-22(25(30)31)26-23(28)16-14-8-6-4-2/h21-22,27H,3-20H2,1-2H3,(H,26,28)(H,30,31)(H,32,33)
InChIKeyRNLAYFGTPZKCQC-UHFFFAOYSA-N
XLogP4.48
TPSA168.69 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.63
LogP ≤ 54.48
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-henicosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(octanoylamino)propanoic acid
CID 165181882
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
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-dodecanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(heptanoylamino)propanoic acid?
The IUPAC name of 3-[(3-dodecanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(heptanoylamino)propanoic acid (CID 165288810) is 3-[(3-dodecanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(heptanoylamino)propanoic acid.
What is the SMILES notation for 3-[(3-dodecanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(heptanoylamino)propanoic acid?
The canonical SMILES for 3-[(3-dodecanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(heptanoylamino)propanoic acid is CCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(NC(=O)CCCCCC)C(=O)O.
What is the InChIKey of 3-[(3-dodecanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(heptanoylamino)propanoic acid?
The InChIKey is RNLAYFGTPZKCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48NO10P/c1-3-5-7-9-10-11-12-13-15-17-24(29)34-18-21(27)19-35-37(32,33)36-20-22(25(30)31)26-23(28)16-14-8-6-4-2/h21-22,27H,3-20H2,1-2H3,(H,26,28)(H,30,31)(H,32,33).
What are the key properties of 3-[(3-dodecanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(heptanoylamino)propanoic acid?
3-[(3-dodecanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(heptanoylamino)propanoic acid has a molecular weight of 553.63 g/mol, XLogP of 4.48, 25 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-dodecanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(heptanoylamino)propanoic acid is sourced from PubChem (CID 165288810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).