(2S)-2-amino-3-[hydroxy-[(2R)-2-pentacosanoyloxy-3-tricosanoyloxypropoxy]phosphoryl]oxypropanoic acid

C54H106NO10P — CID 134760811

IUPAC(2S)-2-amino-3-[hydroxy-[(2R)-2-pentacosanoyloxy-3-tricosanoyloxypropoxy]phosphoryl]oxypropanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O
InChIInChI=1S/C54H106NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-42-44-46-53(57)65-50(48-63-66(60,61)64-49-51(55)54(58)59)47-62-52(56)45-43-41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-4-2/h50-51H,3-49,55H2,1-2H3,(H,58,59)(H,60,61)/t50-,51+/m1/s1
InChIKeyQHHXKRRMQREKRV-KVCIEARHSA-N
MW960.41 g/mol
LogP16.19
Rot. Bonds54

About (2S)-2-amino-3-[hydroxy-[(2R)-2-pentacosanoyloxy-3-tricosanoyloxypropoxy]phosphoryl]oxypropanoic acid

(2S)-2-amino-3-[hydroxy-[(2R)-2-pentacosanoyloxy-3-tricosanoyloxypropoxy]phosphoryl]oxypropanoic acid (PubChem CID 134760811) has the molecular formula C54H106NO10P and a molecular weight of 960.41 g/mol. Its IUPAC name is (2S)-2-amino-3-[hydroxy-[(2R)-2-pentacosanoyloxy-3-tricosanoyloxypropoxy]phosphoryl]oxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[hydroxy-[(2R)-2-pentacosanoyloxy-3-tricosanoyloxypropoxy]phosphoryl]oxypropanoic acid
PubChem CID134760811
Molecular FormulaC54H106NO10P
Molecular Weight960.41 g/mol
Exact Mass959.76
IUPAC Name(2S)-2-amino-3-[hydroxy-[(2R)-2-pentacosanoyloxy-3-tricosanoyloxypropoxy]phosphoryl]oxypropanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O
InChIInChI=1S/C54H106NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-42-44-46-53(57)65-50(48-63-66(60,61)64-49-51(55)54(58)59)47-62-52(56)45-43-41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-4-2/h50-51H,3-49,55H2,1-2H3,(H,58,59)(H,60,61)/t50-,51+/m1/s1
InChIKeyQHHXKRRMQREKRV-KVCIEARHSA-N
XLogP16.19
TPSA171.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds54
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500960.41
LogP ≤ 516.19
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 (2S)-2-amino-3-[hydroxy-[(2R)-2-pentacosanoyloxy-3-tricosanoyloxypropoxy]phosphoryl]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 (2S)-2-amino-3-[hydroxy-[(2R)-2-pentacosanoyloxy-3-tricosanoyloxypropoxy]phosphoryl]oxypropanoic acid?
The IUPAC name of (2S)-2-amino-3-[hydroxy-[(2R)-2-pentacosanoyloxy-3-tricosanoyloxypropoxy]phosphoryl]oxypropanoic acid (CID 134760811) is (2S)-2-amino-3-[hydroxy-[(2R)-2-pentacosanoyloxy-3-tricosanoyloxypropoxy]phosphoryl]oxypropanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[hydroxy-[(2R)-2-pentacosanoyloxy-3-tricosanoyloxypropoxy]phosphoryl]oxypropanoic acid?
The canonical SMILES for (2S)-2-amino-3-[hydroxy-[(2R)-2-pentacosanoyloxy-3-tricosanoyloxypropoxy]phosphoryl]oxypropanoic acid is CCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[hydroxy-[(2R)-2-pentacosanoyloxy-3-tricosanoyloxypropoxy]phosphoryl]oxypropanoic acid?
The InChIKey is QHHXKRRMQREKRV-KVCIEARHSA-N. The full InChI is InChI=1S/C54H106NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-42-44-46-53(57)65-50(48-63-66(60,61)64-49-51(55)54(58)59)47-62-52(56)45-43-41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-4-2/h50-51H,3-49,55H2,1-2H3,(H,58,59)(H,60,61)/t50-,51+/m1/s1.
What are the key properties of (2S)-2-amino-3-[hydroxy-[(2R)-2-pentacosanoyloxy-3-tricosanoyloxypropoxy]phosphoryl]oxypropanoic acid?
(2S)-2-amino-3-[hydroxy-[(2R)-2-pentacosanoyloxy-3-tricosanoyloxypropoxy]phosphoryl]oxypropanoic acid has a molecular weight of 960.41 g/mol, XLogP of 16.19, 54 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[hydroxy-[(2R)-2-pentacosanoyloxy-3-tricosanoyloxypropoxy]phosphoryl]oxypropanoic acid is sourced from PubChem (CID 134760811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).