2-(3-carboxypropanoylamino)ethyl [(2R)-2,3-di(hexadecanoyloxy)propyl] phosphate

C41H77NO11P- — CID 165429914

IUPAC2-(3-carboxypropanoylamino)ethyl [(2R)-2,3-di(hexadecanoyloxy)propyl] phosphate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCCNC(=O)CCC(=O)O)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C41H78NO11P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-40(46)50-35-37(36-52-54(48,49)51-34-33-42-38(43)31-32-39(44)45)53-41(47)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37H,3-36H2,1-2H3,(H,42,43)(H,44,45)(H,48,49)/p-1/t37-/m1/s1
InChIKeyYNWLJPMFUSOZTK-DIPNUNPCSA-M
MW791.04 g/mol
LogP9.89
Rot. Bonds41

About 2-(3-carboxypropanoylamino)ethyl [(2R)-2,3-di(hexadecanoyloxy)propyl] phosphate

2-(3-carboxypropanoylamino)ethyl [(2R)-2,3-di(hexadecanoyloxy)propyl] phosphate (PubChem CID 165429914) has the molecular formula C41H77NO11P- and a molecular weight of 791.04 g/mol. Its IUPAC name is 2-(3-carboxypropanoylamino)ethyl [(2R)-2,3-di(hexadecanoyloxy)propyl] phosphate.

Molecular Properties

Compound Name2-(3-carboxypropanoylamino)ethyl [(2R)-2,3-di(hexadecanoyloxy)propyl] phosphate
PubChem CID165429914
Molecular FormulaC41H77NO11P-
Molecular Weight791.04 g/mol
Exact Mass790.52
IUPAC Name2-(3-carboxypropanoylamino)ethyl [(2R)-2,3-di(hexadecanoyloxy)propyl] phosphate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCCNC(=O)CCC(=O)O)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C41H78NO11P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-40(46)50-35-37(36-52-54(48,49)51-34-33-42-38(43)31-32-39(44)45)53-41(47)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37H,3-36H2,1-2H3,(H,42,43)(H,44,45)(H,48,49)/p-1/t37-/m1/s1
InChIKeyYNWLJPMFUSOZTK-DIPNUNPCSA-M
XLogP9.89
TPSA177.59 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds41
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.04
LogP ≤ 59.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

2,3-di(octadecanoyloxy)propyl 2-(pentanoylamino)ethyl phosphate
CID 158908155
CID 75250409
CID 75250409
2,3-di(octadecanoyloxy)propyl 2-(4-methoxybutanoylamino)ethyl phosphate
CID 160658470
[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 2-(hexadecanoylamino)ethyl phosphate
CID 86289463
2-(6-azaniumylhexanoylamino)ethyl 2,3-di(hexadecanoyloxy)propyl phosphate
CID 75250396
azanium [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 2-(hexadecanoylamino)ethyl phosphate
CID 172897774
[(2R)-3-hexadecanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 2-(octanoylamino)ethyl phosphate
CID 91666433
2-(12-aminododecanoylamino)ethyl [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] phosphate
CID 59984017
disodium;5-[2-[2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy-oxidophosphoryl]oxyethylamino]-5-oxopentanoate
CID 11263066
bis[2,3-di(octanoyloxy)propyl] phosphate
CID 122371168
CID 171370965
CID 171370965
sodium butyl [(2R)-2,3-di(hexadecanoyloxy)propyl] phosphate
CID 46891695

Frequently Asked Questions

What is the IUPAC name of 2-(3-carboxypropanoylamino)ethyl [(2R)-2,3-di(hexadecanoyloxy)propyl] phosphate?
The IUPAC name of 2-(3-carboxypropanoylamino)ethyl [(2R)-2,3-di(hexadecanoyloxy)propyl] phosphate (CID 165429914) is 2-(3-carboxypropanoylamino)ethyl [(2R)-2,3-di(hexadecanoyloxy)propyl] phosphate.
What is the SMILES notation for 2-(3-carboxypropanoylamino)ethyl [(2R)-2,3-di(hexadecanoyloxy)propyl] phosphate?
The canonical SMILES for 2-(3-carboxypropanoylamino)ethyl [(2R)-2,3-di(hexadecanoyloxy)propyl] phosphate is CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCCNC(=O)CCC(=O)O)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of 2-(3-carboxypropanoylamino)ethyl [(2R)-2,3-di(hexadecanoyloxy)propyl] phosphate?
The InChIKey is YNWLJPMFUSOZTK-DIPNUNPCSA-M. The full InChI is InChI=1S/C41H78NO11P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-40(46)50-35-37(36-52-54(48,49)51-34-33-42-38(43)31-32-39(44)45)53-41(47)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37H,3-36H2,1-2H3,(H,42,43)(H,44,45)(H,48,49)/p-1/t37-/m1/s1.
What are the key properties of 2-(3-carboxypropanoylamino)ethyl [(2R)-2,3-di(hexadecanoyloxy)propyl] phosphate?
2-(3-carboxypropanoylamino)ethyl [(2R)-2,3-di(hexadecanoyloxy)propyl] phosphate has a molecular weight of 791.04 g/mol, XLogP of 9.89, 41 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-carboxypropanoylamino)ethyl [(2R)-2,3-di(hexadecanoyloxy)propyl] phosphate is sourced from PubChem (CID 165429914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).