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

C41H80NO10P — CID 75958187

IUPAC2-amino-3-[hydroxy-(2-icosanoyloxy-3-pentadecanoyloxypropoxy)phosphoryl]oxypropanoic acid
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O
InChIInChI=1S/C41H80NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-40(44)52-37(35-50-53(47,48)51-36-38(42)41(45)46)34-49-39(43)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h37-38H,3-36,42H2,1-2H3,(H,45,46)(H,47,48)
InChIKeyJJKYCKODCYTILJ-UHFFFAOYSA-N
MW778.06 g/mol
LogP11.12
Rot. Bonds41

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

2-amino-3-[hydroxy-(2-icosanoyloxy-3-pentadecanoyloxypropoxy)phosphoryl]oxypropanoic acid (PubChem CID 75958187) has the molecular formula C41H80NO10P and a molecular weight of 778.06 g/mol. Its IUPAC name is 2-amino-3-[hydroxy-(2-icosanoyloxy-3-pentadecanoyloxypropoxy)phosphoryl]oxypropanoic acid.

Molecular Properties

Compound Name2-amino-3-[hydroxy-(2-icosanoyloxy-3-pentadecanoyloxypropoxy)phosphoryl]oxypropanoic acid
PubChem CID75958187
Molecular FormulaC41H80NO10P
Molecular Weight778.06 g/mol
Exact Mass777.55
IUPAC Name2-amino-3-[hydroxy-(2-icosanoyloxy-3-pentadecanoyloxypropoxy)phosphoryl]oxypropanoic acid
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O
InChIInChI=1S/C41H80NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-40(44)52-37(35-50-53(47,48)51-36-38(42)41(45)46)34-49-39(43)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h37-38H,3-36,42H2,1-2H3,(H,45,46)(H,47,48)
InChIKeyJJKYCKODCYTILJ-UHFFFAOYSA-N
XLogP11.12
TPSA171.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds41
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.06
LogP ≤ 511.12
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
(2R)-2-amino-3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 92863351
(2R)-2-amino-3-[hydroxy-[(2S)-3-tricosanoyloxy-2-undecanoyloxypropoxy]phosphoryl]oxypropanoic acid
CID 134742426

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[hydroxy-(2-icosanoyloxy-3-pentadecanoyloxypropoxy)phosphoryl]oxypropanoic acid?
The IUPAC name of 2-amino-3-[hydroxy-(2-icosanoyloxy-3-pentadecanoyloxypropoxy)phosphoryl]oxypropanoic acid (CID 75958187) is 2-amino-3-[hydroxy-(2-icosanoyloxy-3-pentadecanoyloxypropoxy)phosphoryl]oxypropanoic acid.
What is the SMILES notation for 2-amino-3-[hydroxy-(2-icosanoyloxy-3-pentadecanoyloxypropoxy)phosphoryl]oxypropanoic acid?
The canonical SMILES for 2-amino-3-[hydroxy-(2-icosanoyloxy-3-pentadecanoyloxypropoxy)phosphoryl]oxypropanoic acid is CCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O.
What is the InChIKey of 2-amino-3-[hydroxy-(2-icosanoyloxy-3-pentadecanoyloxypropoxy)phosphoryl]oxypropanoic acid?
The InChIKey is JJKYCKODCYTILJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H80NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-40(44)52-37(35-50-53(47,48)51-36-38(42)41(45)46)34-49-39(43)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h37-38H,3-36,42H2,1-2H3,(H,45,46)(H,47,48).
What are the key properties of 2-amino-3-[hydroxy-(2-icosanoyloxy-3-pentadecanoyloxypropoxy)phosphoryl]oxypropanoic acid?
2-amino-3-[hydroxy-(2-icosanoyloxy-3-pentadecanoyloxypropoxy)phosphoryl]oxypropanoic acid has a molecular weight of 778.06 g/mol, XLogP of 11.12, 41 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[hydroxy-(2-icosanoyloxy-3-pentadecanoyloxypropoxy)phosphoryl]oxypropanoic acid is sourced from PubChem (CID 75958187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).