(2S)-2-amino-3-[[(2R)-3-docosanoyloxy-2-tricosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

C51H100NO10P — CID 134755202

IUPAC(2S)-2-amino-3-[[(2R)-3-docosanoyloxy-2-tricosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O
InChIInChI=1S/C51H100NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-50(54)62-47(45-60-63(57,58)61-46-48(52)51(55)56)44-59-49(53)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h47-48H,3-46,52H2,1-2H3,(H,55,56)(H,57,58)/t47-,48+/m1/s1
InChIKeyOHYURVBPYKGEQP-QGSYYBFSSA-N
MW918.33 g/mol
LogP15.02
Rot. Bonds51

About (2S)-2-amino-3-[[(2R)-3-docosanoyloxy-2-tricosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

(2S)-2-amino-3-[[(2R)-3-docosanoyloxy-2-tricosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 134755202) has the molecular formula C51H100NO10P and a molecular weight of 918.33 g/mol. Its IUPAC name is (2S)-2-amino-3-[[(2R)-3-docosanoyloxy-2-tricosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[[(2R)-3-docosanoyloxy-2-tricosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
PubChem CID134755202
Molecular FormulaC51H100NO10P
Molecular Weight918.33 g/mol
Exact Mass917.71
IUPAC Name(2S)-2-amino-3-[[(2R)-3-docosanoyloxy-2-tricosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O
InChIInChI=1S/C51H100NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-50(54)62-47(45-60-63(57,58)61-46-48(52)51(55)56)44-59-49(53)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h47-48H,3-46,52H2,1-2H3,(H,55,56)(H,57,58)/t47-,48+/m1/s1
InChIKeyOHYURVBPYKGEQP-QGSYYBFSSA-N
XLogP15.02
TPSA171.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds51
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500918.33
LogP ≤ 515.02
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

(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
(2R)-2-amino-3-[hydroxy-[(2S)-3-tricosanoyloxy-2-undecanoyloxypropoxy]phosphoryl]oxypropanoic acid
CID 134742426

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[[(2R)-3-docosanoyloxy-2-tricosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?
The IUPAC name of (2S)-2-amino-3-[[(2R)-3-docosanoyloxy-2-tricosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 134755202) is (2S)-2-amino-3-[[(2R)-3-docosanoyloxy-2-tricosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[[(2R)-3-docosanoyloxy-2-tricosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?
The canonical SMILES for (2S)-2-amino-3-[[(2R)-3-docosanoyloxy-2-tricosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is CCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[[(2R)-3-docosanoyloxy-2-tricosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?
The InChIKey is OHYURVBPYKGEQP-QGSYYBFSSA-N. The full InChI is InChI=1S/C51H100NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-50(54)62-47(45-60-63(57,58)61-46-48(52)51(55)56)44-59-49(53)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h47-48H,3-46,52H2,1-2H3,(H,55,56)(H,57,58)/t47-,48+/m1/s1.
What are the key properties of (2S)-2-amino-3-[[(2R)-3-docosanoyloxy-2-tricosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?
(2S)-2-amino-3-[[(2R)-3-docosanoyloxy-2-tricosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 918.33 g/mol, XLogP of 15.02, 51 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[[(2R)-3-docosanoyloxy-2-tricosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 134755202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).