2-amino-3-[hydroxy-(2-icosanoyloxy-3-tridecoxypropoxy)phosphoryl]oxypropanoic acid

C39H78NO9P — CID 165181627

IUPAC2-amino-3-[hydroxy-(2-icosanoyloxy-3-tridecoxypropoxy)phosphoryl]oxypropanoic acid
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O
InChIInChI=1S/C39H78NO9P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-38(41)49-36(34-47-50(44,45)48-35-37(40)39(42)43)33-46-32-30-28-26-24-22-14-12-10-8-6-4-2/h36-37H,3-35,40H2,1-2H3,(H,42,43)(H,44,45)
InChIKeyADQIYZSRQWZKKR-UHFFFAOYSA-N
MW736.02 g/mol
LogP10.81
Rot. Bonds40

About 2-amino-3-[hydroxy-(2-icosanoyloxy-3-tridecoxypropoxy)phosphoryl]oxypropanoic acid

2-amino-3-[hydroxy-(2-icosanoyloxy-3-tridecoxypropoxy)phosphoryl]oxypropanoic acid (PubChem CID 165181627) has the molecular formula C39H78NO9P and a molecular weight of 736.02 g/mol. Its IUPAC name is 2-amino-3-[hydroxy-(2-icosanoyloxy-3-tridecoxypropoxy)phosphoryl]oxypropanoic acid.

Molecular Properties

Compound Name2-amino-3-[hydroxy-(2-icosanoyloxy-3-tridecoxypropoxy)phosphoryl]oxypropanoic acid
PubChem CID165181627
Molecular FormulaC39H78NO9P
Molecular Weight736.02 g/mol
Exact Mass735.54
IUPAC Name2-amino-3-[hydroxy-(2-icosanoyloxy-3-tridecoxypropoxy)phosphoryl]oxypropanoic acid
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O
InChIInChI=1S/C39H78NO9P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-38(41)49-36(34-47-50(44,45)48-35-37(40)39(42)43)33-46-32-30-28-26-24-22-14-12-10-8-6-4-2/h36-37H,3-35,40H2,1-2H3,(H,42,43)(H,44,45)
InChIKeyADQIYZSRQWZKKR-UHFFFAOYSA-N
XLogP10.81
TPSA154.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds40
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.02
LogP ≤ 510.81
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'}

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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-[(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
2-amino-3-[(2-hexadecanoyloxy-3-icosoxypropoxy)-hydroxyphosphoryl]oxypropanoic acid
CID 75959067

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[hydroxy-(2-icosanoyloxy-3-tridecoxypropoxy)phosphoryl]oxypropanoic acid?
The IUPAC name of 2-amino-3-[hydroxy-(2-icosanoyloxy-3-tridecoxypropoxy)phosphoryl]oxypropanoic acid (CID 165181627) is 2-amino-3-[hydroxy-(2-icosanoyloxy-3-tridecoxypropoxy)phosphoryl]oxypropanoic acid.
What is the SMILES notation for 2-amino-3-[hydroxy-(2-icosanoyloxy-3-tridecoxypropoxy)phosphoryl]oxypropanoic acid?
The canonical SMILES for 2-amino-3-[hydroxy-(2-icosanoyloxy-3-tridecoxypropoxy)phosphoryl]oxypropanoic acid is CCCCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O.
What is the InChIKey of 2-amino-3-[hydroxy-(2-icosanoyloxy-3-tridecoxypropoxy)phosphoryl]oxypropanoic acid?
The InChIKey is ADQIYZSRQWZKKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H78NO9P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-38(41)49-36(34-47-50(44,45)48-35-37(40)39(42)43)33-46-32-30-28-26-24-22-14-12-10-8-6-4-2/h36-37H,3-35,40H2,1-2H3,(H,42,43)(H,44,45).
What are the key properties of 2-amino-3-[hydroxy-(2-icosanoyloxy-3-tridecoxypropoxy)phosphoryl]oxypropanoic acid?
2-amino-3-[hydroxy-(2-icosanoyloxy-3-tridecoxypropoxy)phosphoryl]oxypropanoic acid has a molecular weight of 736.02 g/mol, XLogP of 10.81, 40 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[hydroxy-(2-icosanoyloxy-3-tridecoxypropoxy)phosphoryl]oxypropanoic acid is sourced from PubChem (CID 165181627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).