2-amino-3-[hydroxy-(2-tetracosanoyloxy-3-undecoxypropoxy)phosphoryl]oxypropanoic acid

C41H82NO9P — CID 165297342

IUPAC2-amino-3-[hydroxy-(2-tetracosanoyloxy-3-undecoxypropoxy)phosphoryl]oxypropanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O
InChIInChI=1S/C41H82NO9P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-27-29-31-33-40(43)51-38(36-49-52(46,47)50-37-39(42)41(44)45)35-48-34-32-30-28-26-12-10-8-6-4-2/h38-39H,3-37,42H2,1-2H3,(H,44,45)(H,46,47)
InChIKeySUZQCGMQMKITJB-UHFFFAOYSA-N
MW764.08 g/mol
LogP11.59
Rot. Bonds42

About 2-amino-3-[hydroxy-(2-tetracosanoyloxy-3-undecoxypropoxy)phosphoryl]oxypropanoic acid

2-amino-3-[hydroxy-(2-tetracosanoyloxy-3-undecoxypropoxy)phosphoryl]oxypropanoic acid (PubChem CID 165297342) has the molecular formula C41H82NO9P and a molecular weight of 764.08 g/mol. Its IUPAC name is 2-amino-3-[hydroxy-(2-tetracosanoyloxy-3-undecoxypropoxy)phosphoryl]oxypropanoic acid.

Molecular Properties

Compound Name2-amino-3-[hydroxy-(2-tetracosanoyloxy-3-undecoxypropoxy)phosphoryl]oxypropanoic acid
PubChem CID165297342
Molecular FormulaC41H82NO9P
Molecular Weight764.08 g/mol
Exact Mass763.57
IUPAC Name2-amino-3-[hydroxy-(2-tetracosanoyloxy-3-undecoxypropoxy)phosphoryl]oxypropanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O
InChIInChI=1S/C41H82NO9P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-27-29-31-33-40(43)51-38(36-49-52(46,47)50-37-39(42)41(44)45)35-48-34-32-30-28-26-12-10-8-6-4-2/h38-39H,3-37,42H2,1-2H3,(H,44,45)(H,46,47)
InChIKeySUZQCGMQMKITJB-UHFFFAOYSA-N
XLogP11.59
TPSA154.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds42
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.08
LogP ≤ 511.59
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-[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-(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-tetracosanoyloxy-3-undecoxypropoxy)phosphoryl]oxypropanoic acid?
The IUPAC name of 2-amino-3-[hydroxy-(2-tetracosanoyloxy-3-undecoxypropoxy)phosphoryl]oxypropanoic acid (CID 165297342) is 2-amino-3-[hydroxy-(2-tetracosanoyloxy-3-undecoxypropoxy)phosphoryl]oxypropanoic acid.
What is the SMILES notation for 2-amino-3-[hydroxy-(2-tetracosanoyloxy-3-undecoxypropoxy)phosphoryl]oxypropanoic acid?
The canonical SMILES for 2-amino-3-[hydroxy-(2-tetracosanoyloxy-3-undecoxypropoxy)phosphoryl]oxypropanoic acid is CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O.
What is the InChIKey of 2-amino-3-[hydroxy-(2-tetracosanoyloxy-3-undecoxypropoxy)phosphoryl]oxypropanoic acid?
The InChIKey is SUZQCGMQMKITJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H82NO9P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-27-29-31-33-40(43)51-38(36-49-52(46,47)50-37-39(42)41(44)45)35-48-34-32-30-28-26-12-10-8-6-4-2/h38-39H,3-37,42H2,1-2H3,(H,44,45)(H,46,47).
What are the key properties of 2-amino-3-[hydroxy-(2-tetracosanoyloxy-3-undecoxypropoxy)phosphoryl]oxypropanoic acid?
2-amino-3-[hydroxy-(2-tetracosanoyloxy-3-undecoxypropoxy)phosphoryl]oxypropanoic acid has a molecular weight of 764.08 g/mol, XLogP of 11.59, 42 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-tetracosanoyloxy-3-undecoxypropoxy)phosphoryl]oxypropanoic acid is sourced from PubChem (CID 165297342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).