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

C29H56NO10P — CID 165256913

IUPAC3-[(3-acetyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(henicosanoylamino)propanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)(O)OCC(O)COC(C)=O)C(=O)O
InChIInChI=1S/C29H56NO10P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(33)30-27(29(34)35)24-40-41(36,37)39-23-26(32)22-38-25(2)31/h26-27,32H,3-24H2,1-2H3,(H,30,33)(H,34,35)(H,36,37)
InChIKeyMRDCXHWDGNHHEF-UHFFFAOYSA-N
MW609.74 g/mol
LogP6.05
Rot. Bonds29

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

3-[(3-acetyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(henicosanoylamino)propanoic acid (PubChem CID 165256913) has the molecular formula C29H56NO10P and a molecular weight of 609.74 g/mol. Its IUPAC name is 3-[(3-acetyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(henicosanoylamino)propanoic acid.

Molecular Properties

Compound Name3-[(3-acetyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(henicosanoylamino)propanoic acid
PubChem CID165256913
Molecular FormulaC29H56NO10P
Molecular Weight609.74 g/mol
Exact Mass609.36
IUPAC Name3-[(3-acetyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(henicosanoylamino)propanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)(O)OCC(O)COC(C)=O)C(=O)O
InChIInChI=1S/C29H56NO10P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(33)30-27(29(34)35)24-40-41(36,37)39-23-26(32)22-38-25(2)31/h26-27,32H,3-24H2,1-2H3,(H,30,33)(H,34,35)(H,36,37)
InChIKeyMRDCXHWDGNHHEF-UHFFFAOYSA-N
XLogP6.05
TPSA168.69 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds29
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.74
LogP ≤ 56.05
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-(tetracosanoylamino)propanoic acid
CID 165285885
3-[(3-heptacosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(tetradecanoylamino)propanoic acid
CID 165244897
3-[(3-decanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(undecanoylamino)propanoic acid
CID 165186913
2-(heptanoylamino)-3-[hydroxy-(2-hydroxy-3-tridecanoyloxypropoxy)phosphoryl]oxypropanoic acid
CID 165333919
3-[(3-hexadecanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(tetracosanoylamino)propanoic acid
CID 165221181
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-[(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

Frequently Asked Questions

What is the IUPAC name of 3-[(3-acetyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(henicosanoylamino)propanoic acid?
The IUPAC name of 3-[(3-acetyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(henicosanoylamino)propanoic acid (CID 165256913) is 3-[(3-acetyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(henicosanoylamino)propanoic acid.
What is the SMILES notation for 3-[(3-acetyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(henicosanoylamino)propanoic acid?
The canonical SMILES for 3-[(3-acetyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(henicosanoylamino)propanoic acid is CCCCCCCCCCCCCCCCCCCCC(=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-(henicosanoylamino)propanoic acid?
The InChIKey is MRDCXHWDGNHHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H56NO10P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(33)30-27(29(34)35)24-40-41(36,37)39-23-26(32)22-38-25(2)31/h26-27,32H,3-24H2,1-2H3,(H,30,33)(H,34,35)(H,36,37).
What are the key properties of 3-[(3-acetyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(henicosanoylamino)propanoic acid?
3-[(3-acetyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(henicosanoylamino)propanoic acid has a molecular weight of 609.74 g/mol, XLogP of 6.05, 29 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-(henicosanoylamino)propanoic acid is sourced from PubChem (CID 165256913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).