2-amino-3-[(2-henicosanoyloxy-3-tridecanoyloxypropoxy)-hydroxyphosphoryl]oxypropanoic acid

C40H78NO10P — CID 75958955

IUPAC2-amino-3-[(2-henicosanoyloxy-3-tridecanoyloxypropoxy)-hydroxyphosphoryl]oxypropanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O
InChIInChI=1S/C40H78NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-14-12-10-8-6-4-2/h36-37H,3-35,41H2,1-2H3,(H,44,45)(H,46,47)
InChIKeyCWEGLUHXDCIKIX-UHFFFAOYSA-N
MW764.03 g/mol
LogP10.73
Rot. Bonds40

About 2-amino-3-[(2-henicosanoyloxy-3-tridecanoyloxypropoxy)-hydroxyphosphoryl]oxypropanoic acid

2-amino-3-[(2-henicosanoyloxy-3-tridecanoyloxypropoxy)-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 75958955) has the molecular formula C40H78NO10P and a molecular weight of 764.03 g/mol. Its IUPAC name is 2-amino-3-[(2-henicosanoyloxy-3-tridecanoyloxypropoxy)-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

Compound Name2-amino-3-[(2-henicosanoyloxy-3-tridecanoyloxypropoxy)-hydroxyphosphoryl]oxypropanoic acid
PubChem CID75958955
Molecular FormulaC40H78NO10P
Molecular Weight764.03 g/mol
Exact Mass763.54
IUPAC Name2-amino-3-[(2-henicosanoyloxy-3-tridecanoyloxypropoxy)-hydroxyphosphoryl]oxypropanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O
InChIInChI=1S/C40H78NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-14-12-10-8-6-4-2/h36-37H,3-35,41H2,1-2H3,(H,44,45)(H,46,47)
InChIKeyCWEGLUHXDCIKIX-UHFFFAOYSA-N
XLogP10.73
TPSA171.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds40
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.03
LogP ≤ 510.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

(2S)-2-amino-3-[[(2R)-3-docosanoyloxy-2-tricosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 134755202
(2R)-2-amino-3-[hydroxy-[(2S)-3-nonadecanoyloxy-2-tridecanoyloxypropoxy]phosphoryl]oxypropanoic acid
CID 134770461
2-amino-3-[(2-hexacosanoyloxy-3-tetracosanoyloxypropoxy)-hydroxyphosphoryl]oxypropanoic acid
CID 133038478
(2S)-2-amino-3-[[(2R)-2-henicosanoyloxy-3-heptadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 52925353
(2R)-2-amino-3-[hydroxy-[(2S)-3-icosanoyloxy-2-tridecanoyloxypropoxy]phosphoryl]oxypropanoic acid
CID 134744605
(2S)-2-amino-3-[[(2R)-2-henicosanoyloxy-3-icosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 52925634
(2S)-2-amino-3-[[(2R)-2,3-di(heptanoyloxy)propoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 172994708
2-amino-3-[(3-decanoyloxy-2-docosanoyloxypropoxy)-hydroxyphosphoryl]oxypropanoic acid
CID 133036477
2-amino-3-[(3-dodecanoyloxy-2-henicosanoyloxypropoxy)-hydroxyphosphoryl]oxypropanoic acid
CID 75958101
2-amino-3-[(2-decanoyloxy-3-nonanoyloxypropoxy)-hydroxyphosphoryl]oxypropanoic acid
CID 138147501
2-amino-3-[hydroxy-(2-icosanoyloxy-3-pentadecanoyloxypropoxy)phosphoryl]oxypropanoic acid
CID 75958187
(2R)-2-amino-3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 92863351

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(2-henicosanoyloxy-3-tridecanoyloxypropoxy)-hydroxyphosphoryl]oxypropanoic acid?
The IUPAC name of 2-amino-3-[(2-henicosanoyloxy-3-tridecanoyloxypropoxy)-hydroxyphosphoryl]oxypropanoic acid (CID 75958955) is 2-amino-3-[(2-henicosanoyloxy-3-tridecanoyloxypropoxy)-hydroxyphosphoryl]oxypropanoic acid.
What is the SMILES notation for 2-amino-3-[(2-henicosanoyloxy-3-tridecanoyloxypropoxy)-hydroxyphosphoryl]oxypropanoic acid?
The canonical SMILES for 2-amino-3-[(2-henicosanoyloxy-3-tridecanoyloxypropoxy)-hydroxyphosphoryl]oxypropanoic acid is CCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O.
What is the InChIKey of 2-amino-3-[(2-henicosanoyloxy-3-tridecanoyloxypropoxy)-hydroxyphosphoryl]oxypropanoic acid?
The InChIKey is CWEGLUHXDCIKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H78NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-14-12-10-8-6-4-2/h36-37H,3-35,41H2,1-2H3,(H,44,45)(H,46,47).
What are the key properties of 2-amino-3-[(2-henicosanoyloxy-3-tridecanoyloxypropoxy)-hydroxyphosphoryl]oxypropanoic acid?
2-amino-3-[(2-henicosanoyloxy-3-tridecanoyloxypropoxy)-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 764.03 g/mol, XLogP of 10.73, 40 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(2-henicosanoyloxy-3-tridecanoyloxypropoxy)-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 75958955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).