3-[(3-decanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(undecanoylamino)propanoic acid

C27H52NO10P — CID 165186913

IUPAC3-[(3-decanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(undecanoylamino)propanoic acid
SMILESCCCCCCCCCCC(=O)NC(COP(=O)(O)OCC(O)COC(=O)CCCCCCCCC)C(=O)O
InChIInChI=1S/C27H52NO10P/c1-3-5-7-9-11-13-14-16-18-25(30)28-24(27(32)33)22-38-39(34,35)37-21-23(29)20-36-26(31)19-17-15-12-10-8-6-4-2/h23-24,29H,3-22H2,1-2H3,(H,28,30)(H,32,33)(H,34,35)
InChIKeyAYTONFPRTWZZIC-UHFFFAOYSA-N
MW581.68 g/mol
LogP5.26
Rot. Bonds27

About 3-[(3-decanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(undecanoylamino)propanoic acid

3-[(3-decanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(undecanoylamino)propanoic acid (PubChem CID 165186913) has the molecular formula C27H52NO10P and a molecular weight of 581.68 g/mol. Its IUPAC name is 3-[(3-decanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(undecanoylamino)propanoic acid.

Molecular Properties

Compound Name3-[(3-decanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(undecanoylamino)propanoic acid
PubChem CID165186913
Molecular FormulaC27H52NO10P
Molecular Weight581.68 g/mol
Exact Mass581.33
IUPAC Name3-[(3-decanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(undecanoylamino)propanoic acid
SMILESCCCCCCCCCCC(=O)NC(COP(=O)(O)OCC(O)COC(=O)CCCCCCCCC)C(=O)O
InChIInChI=1S/C27H52NO10P/c1-3-5-7-9-11-13-14-16-18-25(30)28-24(27(32)33)22-38-39(34,35)37-21-23(29)20-36-26(31)19-17-15-12-10-8-6-4-2/h23-24,29H,3-22H2,1-2H3,(H,28,30)(H,32,33)(H,34,35)
InChIKeyAYTONFPRTWZZIC-UHFFFAOYSA-N
XLogP5.26
TPSA168.69 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds27
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.68
LogP ≤ 55.26
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
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

Frequently Asked Questions

What is the IUPAC name of 3-[(3-decanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(undecanoylamino)propanoic acid?
The IUPAC name of 3-[(3-decanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(undecanoylamino)propanoic acid (CID 165186913) is 3-[(3-decanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(undecanoylamino)propanoic acid.
What is the SMILES notation for 3-[(3-decanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(undecanoylamino)propanoic acid?
The canonical SMILES for 3-[(3-decanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(undecanoylamino)propanoic acid is CCCCCCCCCCC(=O)NC(COP(=O)(O)OCC(O)COC(=O)CCCCCCCCC)C(=O)O.
What is the InChIKey of 3-[(3-decanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(undecanoylamino)propanoic acid?
The InChIKey is AYTONFPRTWZZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52NO10P/c1-3-5-7-9-11-13-14-16-18-25(30)28-24(27(32)33)22-38-39(34,35)37-21-23(29)20-36-26(31)19-17-15-12-10-8-6-4-2/h23-24,29H,3-22H2,1-2H3,(H,28,30)(H,32,33)(H,34,35).
What are the key properties of 3-[(3-decanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(undecanoylamino)propanoic acid?
3-[(3-decanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(undecanoylamino)propanoic acid has a molecular weight of 581.68 g/mol, XLogP of 5.26, 27 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-decanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(undecanoylamino)propanoic acid is sourced from PubChem (CID 165186913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).