2-amino-3-[(2-hexadecanoyloxy-3-icosoxypropoxy)-hydroxyphosphoryl]oxypropanoic acid

C42H84NO9P — CID 75959067

IUPAC2-amino-3-[(2-hexadecanoyloxy-3-icosoxypropoxy)-hydroxyphosphoryl]oxypropanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C42H84NO9P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-35-49-36-39(37-50-53(47,48)51-38-40(43)42(45)46)52-41(44)34-32-30-28-26-24-22-16-14-12-10-8-6-4-2/h39-40H,3-38,43H2,1-2H3,(H,45,46)(H,47,48)
InChIKeyBSYSTFKERYSAHH-UHFFFAOYSA-N
MW778.11 g/mol
LogP11.98
Rot. Bonds43

About 2-amino-3-[(2-hexadecanoyloxy-3-icosoxypropoxy)-hydroxyphosphoryl]oxypropanoic acid

2-amino-3-[(2-hexadecanoyloxy-3-icosoxypropoxy)-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 75959067) has the molecular formula C42H84NO9P and a molecular weight of 778.11 g/mol. Its IUPAC name is 2-amino-3-[(2-hexadecanoyloxy-3-icosoxypropoxy)-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

Compound Name2-amino-3-[(2-hexadecanoyloxy-3-icosoxypropoxy)-hydroxyphosphoryl]oxypropanoic acid
PubChem CID75959067
Molecular FormulaC42H84NO9P
Molecular Weight778.11 g/mol
Exact Mass777.59
IUPAC Name2-amino-3-[(2-hexadecanoyloxy-3-icosoxypropoxy)-hydroxyphosphoryl]oxypropanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C42H84NO9P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-35-49-36-39(37-50-53(47,48)51-38-40(43)42(45)46)52-41(44)34-32-30-28-26-24-22-16-14-12-10-8-6-4-2/h39-40H,3-38,43H2,1-2H3,(H,45,46)(H,47,48)
InChIKeyBSYSTFKERYSAHH-UHFFFAOYSA-N
XLogP11.98
TPSA154.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds43
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.11
LogP ≤ 511.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2-amino-3-[(2-hexadecanoyloxy-3-icosoxypropoxy)-hydroxyphosphoryl]oxypropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-3-[(2-decanoyloxy-3-tetradecoxypropoxy)-hydroxyphosphoryl]oxypropanoic acid
CID 165243652
2-amino-3-[(2-hexacosanoyloxy-3-undecoxypropoxy)-hydroxyphosphoryl]oxypropanoic acid
CID 165324221
(2S)-2-amino-3-[hydroxy-[(2R)-3-octadecoxy-2-pentadecanoyloxypropoxy]phosphoryl]oxypropanoic acid
CID 52926111
2-amino-3-[hydroxy-(2-icosanoyloxy-3-tridecoxypropoxy)phosphoryl]oxypropanoic acid
CID 165181627
2-amino-3-[(3-dodecoxy-2-heptadecanoyloxypropoxy)-hydroxyphosphoryl]oxypropanoic acid
CID 165271039
2-amino-3-[(3-hexacosoxy-2-tridecanoyloxypropoxy)-hydroxyphosphoryl]oxypropanoic acid
CID 165320184
2-amino-3-[hydroxy-(2-tridecanoyloxy-3-tridecoxypropoxy)phosphoryl]oxypropanoic acid
CID 165226614
2-amino-3-[hydroxy-(2-tetracosanoyloxy-3-undecoxypropoxy)phosphoryl]oxypropanoic acid
CID 165297342
2-amino-3-[hydroxy-(3-tetradecoxy-2-tricosanoyloxypropoxy)phosphoryl]oxypropanoic acid
CID 165280058
2-amino-3-[(2-decanoyloxy-3-hexacosoxypropoxy)-hydroxyphosphoryl]oxypropanoic acid
CID 165227427
2-amino-3-[hydroxy-(2-nonadecanoyloxy-3-tricosoxypropoxy)phosphoryl]oxypropanoic acid
CID 165202439
2-amino-3-[hydroxy-(2-tetradecanoyloxy-3-tetradecoxypropoxy)phosphoryl]oxypropanoic acid
CID 165293648

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(2-hexadecanoyloxy-3-icosoxypropoxy)-hydroxyphosphoryl]oxypropanoic acid?
The IUPAC name of 2-amino-3-[(2-hexadecanoyloxy-3-icosoxypropoxy)-hydroxyphosphoryl]oxypropanoic acid (CID 75959067) is 2-amino-3-[(2-hexadecanoyloxy-3-icosoxypropoxy)-hydroxyphosphoryl]oxypropanoic acid.
What is the SMILES notation for 2-amino-3-[(2-hexadecanoyloxy-3-icosoxypropoxy)-hydroxyphosphoryl]oxypropanoic acid?
The canonical SMILES for 2-amino-3-[(2-hexadecanoyloxy-3-icosoxypropoxy)-hydroxyphosphoryl]oxypropanoic acid is CCCCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of 2-amino-3-[(2-hexadecanoyloxy-3-icosoxypropoxy)-hydroxyphosphoryl]oxypropanoic acid?
The InChIKey is BSYSTFKERYSAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H84NO9P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-35-49-36-39(37-50-53(47,48)51-38-40(43)42(45)46)52-41(44)34-32-30-28-26-24-22-16-14-12-10-8-6-4-2/h39-40H,3-38,43H2,1-2H3,(H,45,46)(H,47,48).
What are the key properties of 2-amino-3-[(2-hexadecanoyloxy-3-icosoxypropoxy)-hydroxyphosphoryl]oxypropanoic acid?
2-amino-3-[(2-hexadecanoyloxy-3-icosoxypropoxy)-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 778.11 g/mol, XLogP of 11.98, 43 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(2-hexadecanoyloxy-3-icosoxypropoxy)-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 75959067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).