(2R)-2-amino-3-[[(2S)-2-heptadecanoyloxy-3-pentacosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

C48H94NO10P — CID 134723444

IUPAC(2R)-2-amino-3-[[(2S)-2-heptadecanoyloxy-3-pentacosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)OC[C@@H](N)C(=O)O)OC(=O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C48H94NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-29-31-33-35-37-39-46(50)56-41-44(42-57-60(54,55)58-43-45(49)48(52)53)59-47(51)40-38-36-34-32-30-27-18-16-14-12-10-8-6-4-2/h44-45H,3-43,49H2,1-2H3,(H,52,53)(H,54,55)/t44-,45+/m0/s1
InChIKeyCDPLGQZPUMIODT-YWPUXERESA-N
MW876.25 g/mol
LogP13.85
Rot. Bonds48

About (2R)-2-amino-3-[[(2S)-2-heptadecanoyloxy-3-pentacosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

(2R)-2-amino-3-[[(2S)-2-heptadecanoyloxy-3-pentacosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 134723444) has the molecular formula C48H94NO10P and a molecular weight of 876.25 g/mol. Its IUPAC name is (2R)-2-amino-3-[[(2S)-2-heptadecanoyloxy-3-pentacosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[[(2S)-2-heptadecanoyloxy-3-pentacosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
PubChem CID134723444
Molecular FormulaC48H94NO10P
Molecular Weight876.25 g/mol
Exact Mass875.66
IUPAC Name(2R)-2-amino-3-[[(2S)-2-heptadecanoyloxy-3-pentacosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)OC[C@@H](N)C(=O)O)OC(=O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C48H94NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-29-31-33-35-37-39-46(50)56-41-44(42-57-60(54,55)58-43-45(49)48(52)53)59-47(51)40-38-36-34-32-30-27-18-16-14-12-10-8-6-4-2/h44-45H,3-43,49H2,1-2H3,(H,52,53)(H,54,55)/t44-,45+/m0/s1
InChIKeyCDPLGQZPUMIODT-YWPUXERESA-N
XLogP13.85
TPSA171.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds48
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.25
LogP ≤ 513.85
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'}

Analyze (2R)-2-amino-3-[[(2S)-2-heptadecanoyloxy-3-pentacosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid with MolForge

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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 (2R)-2-amino-3-[[(2S)-2-heptadecanoyloxy-3-pentacosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?
The IUPAC name of (2R)-2-amino-3-[[(2S)-2-heptadecanoyloxy-3-pentacosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 134723444) is (2R)-2-amino-3-[[(2S)-2-heptadecanoyloxy-3-pentacosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[[(2S)-2-heptadecanoyloxy-3-pentacosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?
The canonical SMILES for (2R)-2-amino-3-[[(2S)-2-heptadecanoyloxy-3-pentacosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)OC[C@@H](N)C(=O)O)OC(=O)CCCCCCCCCCCCCCCC.
What is the InChIKey of (2R)-2-amino-3-[[(2S)-2-heptadecanoyloxy-3-pentacosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?
The InChIKey is CDPLGQZPUMIODT-YWPUXERESA-N. The full InChI is InChI=1S/C48H94NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-29-31-33-35-37-39-46(50)56-41-44(42-57-60(54,55)58-43-45(49)48(52)53)59-47(51)40-38-36-34-32-30-27-18-16-14-12-10-8-6-4-2/h44-45H,3-43,49H2,1-2H3,(H,52,53)(H,54,55)/t44-,45+/m0/s1.
What are the key properties of (2R)-2-amino-3-[[(2S)-2-heptadecanoyloxy-3-pentacosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?
(2R)-2-amino-3-[[(2S)-2-heptadecanoyloxy-3-pentacosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 876.25 g/mol, XLogP of 13.85, 48 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[[(2S)-2-heptadecanoyloxy-3-pentacosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 134723444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).