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

C38H74NO10P — CID 165263543

IUPAC2-(heptanoylamino)-3-[hydroxy-(2-hydroxy-3-pentacosanoyloxypropoxy)phosphoryl]oxypropanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(NC(=O)CCCCCC)C(=O)O
InChIInChI=1S/C38H74NO10P/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-37(42)47-31-34(40)32-48-50(45,46)49-33-35(38(43)44)39-36(41)29-27-8-6-4-2/h34-35,40H,3-33H2,1-2H3,(H,39,41)(H,43,44)(H,45,46)
InChIKeyNRODXNRXNSPPHE-UHFFFAOYSA-N
MW735.98 g/mol
LogP9.56
Rot. Bonds38

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

2-(heptanoylamino)-3-[hydroxy-(2-hydroxy-3-pentacosanoyloxypropoxy)phosphoryl]oxypropanoic acid (PubChem CID 165263543) has the molecular formula C38H74NO10P and a molecular weight of 735.98 g/mol. Its IUPAC name is 2-(heptanoylamino)-3-[hydroxy-(2-hydroxy-3-pentacosanoyloxypropoxy)phosphoryl]oxypropanoic acid.

Molecular Properties

Compound Name2-(heptanoylamino)-3-[hydroxy-(2-hydroxy-3-pentacosanoyloxypropoxy)phosphoryl]oxypropanoic acid
PubChem CID165263543
Molecular FormulaC38H74NO10P
Molecular Weight735.98 g/mol
Exact Mass735.51
IUPAC Name2-(heptanoylamino)-3-[hydroxy-(2-hydroxy-3-pentacosanoyloxypropoxy)phosphoryl]oxypropanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(NC(=O)CCCCCC)C(=O)O
InChIInChI=1S/C38H74NO10P/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-37(42)47-31-34(40)32-48-50(45,46)49-33-35(38(43)44)39-36(41)29-27-8-6-4-2/h34-35,40H,3-33H2,1-2H3,(H,39,41)(H,43,44)(H,45,46)
InChIKeyNRODXNRXNSPPHE-UHFFFAOYSA-N
XLogP9.56
TPSA168.69 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds38
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.98
LogP ≤ 59.56
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
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 2-(heptanoylamino)-3-[hydroxy-(2-hydroxy-3-pentacosanoyloxypropoxy)phosphoryl]oxypropanoic acid?
The IUPAC name of 2-(heptanoylamino)-3-[hydroxy-(2-hydroxy-3-pentacosanoyloxypropoxy)phosphoryl]oxypropanoic acid (CID 165263543) is 2-(heptanoylamino)-3-[hydroxy-(2-hydroxy-3-pentacosanoyloxypropoxy)phosphoryl]oxypropanoic acid.
What is the SMILES notation for 2-(heptanoylamino)-3-[hydroxy-(2-hydroxy-3-pentacosanoyloxypropoxy)phosphoryl]oxypropanoic acid?
The canonical SMILES for 2-(heptanoylamino)-3-[hydroxy-(2-hydroxy-3-pentacosanoyloxypropoxy)phosphoryl]oxypropanoic acid is CCCCCCCCCCCCCCCCCCCCCCCCC(=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-pentacosanoyloxypropoxy)phosphoryl]oxypropanoic acid?
The InChIKey is NRODXNRXNSPPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H74NO10P/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-37(42)47-31-34(40)32-48-50(45,46)49-33-35(38(43)44)39-36(41)29-27-8-6-4-2/h34-35,40H,3-33H2,1-2H3,(H,39,41)(H,43,44)(H,45,46).
What are the key properties of 2-(heptanoylamino)-3-[hydroxy-(2-hydroxy-3-pentacosanoyloxypropoxy)phosphoryl]oxypropanoic acid?
2-(heptanoylamino)-3-[hydroxy-(2-hydroxy-3-pentacosanoyloxypropoxy)phosphoryl]oxypropanoic acid has a molecular weight of 735.98 g/mol, XLogP of 9.56, 38 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-pentacosanoyloxypropoxy)phosphoryl]oxypropanoic acid is sourced from PubChem (CID 165263543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).