(2S)-2-amino-3-[hydroxy-[(2S)-2-tricosanoyloxy-3-tridecanoyloxypropoxy]phosphoryl]oxypropanoic acid

C42H82NO10P — CID 134767655

IUPAC(2S)-2-amino-3-[hydroxy-[(2S)-2-tricosanoyloxy-3-tridecanoyloxypropoxy]phosphoryl]oxypropanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O
InChIInChI=1S/C42H82NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-41(45)53-38(36-51-54(48,49)52-37-39(43)42(46)47)35-50-40(44)33-31-29-27-25-14-12-10-8-6-4-2/h38-39H,3-37,43H2,1-2H3,(H,46,47)(H,48,49)/t38-,39-/m0/s1
InChIKeySQOWNKJCBCNWIF-YDAXCOIMSA-N
MW792.09 g/mol
LogP11.51
Rot. Bonds42

About (2S)-2-amino-3-[hydroxy-[(2S)-2-tricosanoyloxy-3-tridecanoyloxypropoxy]phosphoryl]oxypropanoic acid

(2S)-2-amino-3-[hydroxy-[(2S)-2-tricosanoyloxy-3-tridecanoyloxypropoxy]phosphoryl]oxypropanoic acid (PubChem CID 134767655) has the molecular formula C42H82NO10P and a molecular weight of 792.09 g/mol. Its IUPAC name is (2S)-2-amino-3-[hydroxy-[(2S)-2-tricosanoyloxy-3-tridecanoyloxypropoxy]phosphoryl]oxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[hydroxy-[(2S)-2-tricosanoyloxy-3-tridecanoyloxypropoxy]phosphoryl]oxypropanoic acid
PubChem CID134767655
Molecular FormulaC42H82NO10P
Molecular Weight792.09 g/mol
Exact Mass791.57
IUPAC Name(2S)-2-amino-3-[hydroxy-[(2S)-2-tricosanoyloxy-3-tridecanoyloxypropoxy]phosphoryl]oxypropanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O
InChIInChI=1S/C42H82NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-41(45)53-38(36-51-54(48,49)52-37-39(43)42(46)47)35-50-40(44)33-31-29-27-25-14-12-10-8-6-4-2/h38-39H,3-37,43H2,1-2H3,(H,46,47)(H,48,49)/t38-,39-/m0/s1
InChIKeySQOWNKJCBCNWIF-YDAXCOIMSA-N
XLogP11.51
TPSA171.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds42
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.09
LogP ≤ 511.51
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 (2S)-2-amino-3-[hydroxy-[(2S)-2-tricosanoyloxy-3-tridecanoyloxypropoxy]phosphoryl]oxypropanoic acid?
The IUPAC name of (2S)-2-amino-3-[hydroxy-[(2S)-2-tricosanoyloxy-3-tridecanoyloxypropoxy]phosphoryl]oxypropanoic acid (CID 134767655) is (2S)-2-amino-3-[hydroxy-[(2S)-2-tricosanoyloxy-3-tridecanoyloxypropoxy]phosphoryl]oxypropanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[hydroxy-[(2S)-2-tricosanoyloxy-3-tridecanoyloxypropoxy]phosphoryl]oxypropanoic acid?
The canonical SMILES for (2S)-2-amino-3-[hydroxy-[(2S)-2-tricosanoyloxy-3-tridecanoyloxypropoxy]phosphoryl]oxypropanoic acid is CCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[hydroxy-[(2S)-2-tricosanoyloxy-3-tridecanoyloxypropoxy]phosphoryl]oxypropanoic acid?
The InChIKey is SQOWNKJCBCNWIF-YDAXCOIMSA-N. The full InChI is InChI=1S/C42H82NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-41(45)53-38(36-51-54(48,49)52-37-39(43)42(46)47)35-50-40(44)33-31-29-27-25-14-12-10-8-6-4-2/h38-39H,3-37,43H2,1-2H3,(H,46,47)(H,48,49)/t38-,39-/m0/s1.
What are the key properties of (2S)-2-amino-3-[hydroxy-[(2S)-2-tricosanoyloxy-3-tridecanoyloxypropoxy]phosphoryl]oxypropanoic acid?
(2S)-2-amino-3-[hydroxy-[(2S)-2-tricosanoyloxy-3-tridecanoyloxypropoxy]phosphoryl]oxypropanoic acid has a molecular weight of 792.09 g/mol, XLogP of 11.51, 42 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-[(2S)-2-tricosanoyloxy-3-tridecanoyloxypropoxy]phosphoryl]oxypropanoic acid is sourced from PubChem (CID 134767655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).