2-(heptanoylamino)-3-[hydroxy-(2-hydroxy-3-tridecanoyloxypropoxy)phosphoryl]oxypropanoic acid

C26H50NO10P — CID 165333919

IUPAC2-(heptanoylamino)-3-[hydroxy-(2-hydroxy-3-tridecanoyloxypropoxy)phosphoryl]oxypropanoic acid
SMILESCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(NC(=O)CCCCCC)C(=O)O
InChIInChI=1S/C26H50NO10P/c1-3-5-7-9-10-11-12-13-14-16-18-25(30)35-19-22(28)20-36-38(33,34)37-21-23(26(31)32)27-24(29)17-15-8-6-4-2/h22-23,28H,3-21H2,1-2H3,(H,27,29)(H,31,32)(H,33,34)
InChIKeyZEQWWXAUXDZUSX-UHFFFAOYSA-N
MW567.66 g/mol
LogP4.87
Rot. Bonds26

About 2-(heptanoylamino)-3-[hydroxy-(2-hydroxy-3-tridecanoyloxypropoxy)phosphoryl]oxypropanoic acid

2-(heptanoylamino)-3-[hydroxy-(2-hydroxy-3-tridecanoyloxypropoxy)phosphoryl]oxypropanoic acid (PubChem CID 165333919) has the molecular formula C26H50NO10P and a molecular weight of 567.66 g/mol. Its IUPAC name is 2-(heptanoylamino)-3-[hydroxy-(2-hydroxy-3-tridecanoyloxypropoxy)phosphoryl]oxypropanoic acid.

Molecular Properties

Compound Name2-(heptanoylamino)-3-[hydroxy-(2-hydroxy-3-tridecanoyloxypropoxy)phosphoryl]oxypropanoic acid
PubChem CID165333919
Molecular FormulaC26H50NO10P
Molecular Weight567.66 g/mol
Exact Mass567.32
IUPAC Name2-(heptanoylamino)-3-[hydroxy-(2-hydroxy-3-tridecanoyloxypropoxy)phosphoryl]oxypropanoic acid
SMILESCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(NC(=O)CCCCCC)C(=O)O
InChIInChI=1S/C26H50NO10P/c1-3-5-7-9-10-11-12-13-14-16-18-25(30)35-19-22(28)20-36-38(33,34)37-21-23(26(31)32)27-24(29)17-15-8-6-4-2/h22-23,28H,3-21H2,1-2H3,(H,27,29)(H,31,32)(H,33,34)
InChIKeyZEQWWXAUXDZUSX-UHFFFAOYSA-N
XLogP4.87
TPSA168.69 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.66
LogP ≤ 54.87
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 2-(heptanoylamino)-3-[hydroxy-(2-hydroxy-3-tridecanoyloxypropoxy)phosphoryl]oxypropanoic acid?
The IUPAC name of 2-(heptanoylamino)-3-[hydroxy-(2-hydroxy-3-tridecanoyloxypropoxy)phosphoryl]oxypropanoic acid (CID 165333919) is 2-(heptanoylamino)-3-[hydroxy-(2-hydroxy-3-tridecanoyloxypropoxy)phosphoryl]oxypropanoic acid.
What is the SMILES notation for 2-(heptanoylamino)-3-[hydroxy-(2-hydroxy-3-tridecanoyloxypropoxy)phosphoryl]oxypropanoic acid?
The canonical SMILES for 2-(heptanoylamino)-3-[hydroxy-(2-hydroxy-3-tridecanoyloxypropoxy)phosphoryl]oxypropanoic acid is CCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(NC(=O)CCCCCC)C(=O)O.
What is the InChIKey of 2-(heptanoylamino)-3-[hydroxy-(2-hydroxy-3-tridecanoyloxypropoxy)phosphoryl]oxypropanoic acid?
The InChIKey is ZEQWWXAUXDZUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50NO10P/c1-3-5-7-9-10-11-12-13-14-16-18-25(30)35-19-22(28)20-36-38(33,34)37-21-23(26(31)32)27-24(29)17-15-8-6-4-2/h22-23,28H,3-21H2,1-2H3,(H,27,29)(H,31,32)(H,33,34).
What are the key properties of 2-(heptanoylamino)-3-[hydroxy-(2-hydroxy-3-tridecanoyloxypropoxy)phosphoryl]oxypropanoic acid?
2-(heptanoylamino)-3-[hydroxy-(2-hydroxy-3-tridecanoyloxypropoxy)phosphoryl]oxypropanoic acid has a molecular weight of 567.66 g/mol, XLogP of 4.87, 26 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(heptanoylamino)-3-[hydroxy-(2-hydroxy-3-tridecanoyloxypropoxy)phosphoryl]oxypropanoic acid is sourced from PubChem (CID 165333919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).