2,3-bis(3-aminopropanoyloxy)propyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate

C40H76N2O12P- — CID 167346635

IUPAC2,3-bis(3-aminopropanoyloxy)propyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate
SMILESCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC(COC(=O)CCN)OC(=O)CCN)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C40H77N2O12P/c1-3-5-7-9-11-13-15-17-19-21-23-25-37(43)49-31-35(53-39(45)26-24-22-20-18-16-14-12-10-8-6-4-2)33-51-55(47,48)52-34-36(54-40(46)28-30-42)32-50-38(44)27-29-41/h35-36H,3-34,41-42H2,1-2H3,(H,47,48)/p-1/t35-,36?/m1/s1
InChIKeyUUPPWXNMGXHQCS-RERZGLEZSA-M
MW808.02 g/mol
LogP7.50
Rot. Bonds40

About 2,3-bis(3-aminopropanoyloxy)propyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate

2,3-bis(3-aminopropanoyloxy)propyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate (PubChem CID 167346635) has the molecular formula C40H76N2O12P- and a molecular weight of 808.02 g/mol. Its IUPAC name is 2,3-bis(3-aminopropanoyloxy)propyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate.

Molecular Properties

Compound Name2,3-bis(3-aminopropanoyloxy)propyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate
PubChem CID167346635
Molecular FormulaC40H76N2O12P-
Molecular Weight808.02 g/mol
Exact Mass807.51
IUPAC Name2,3-bis(3-aminopropanoyloxy)propyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate
SMILESCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC(COC(=O)CCN)OC(=O)CCN)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C40H77N2O12P/c1-3-5-7-9-11-13-15-17-19-21-23-25-37(43)49-31-35(53-39(45)26-24-22-20-18-16-14-12-10-8-6-4-2)33-51-55(47,48)52-34-36(54-40(46)28-30-42)32-50-38(44)27-29-41/h35-36H,3-34,41-42H2,1-2H3,(H,47,48)/p-1/t35-,36?/m1/s1
InChIKeyUUPPWXNMGXHQCS-RERZGLEZSA-M
XLogP7.50
TPSA215.83 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds40
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500808.02
LogP ≤ 57.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2,3-bis(3-aminopropanoyloxy)propyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis[2,3-di(octanoyloxy)propyl] phosphate
CID 122371168
2-aminoethyl [(2R)-2,3-di(octadecanoyloxy)propyl] phosphate
CID 101048357
3-aminopropyl [(2S)-3-hexadecanoyloxy-2-pentadecanoyloxypropyl] phosphate
CID 176746406
magnesium bis(2,3-di(butanoyloxy)propyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate)
CID 162785566
calcium bis(2,3-bis(3-methylbutanoyloxy)propyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate)
CID 162453555
disodium;[3-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-oxidophosphoryl]oxy-2-hydroxypropyl] [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate
CID 171920887
sodium butyl [(2R)-2,3-di(hexadecanoyloxy)propyl] phosphate
CID 46891695
[3-(3-aminopropanoyloxy)-2-tetradecanoyloxypropyl] tetradecanoate
CID 174216214
disodium;[(2R)-3-(12-aminododecanoyloxy)-2-dodecanoyloxypropyl] phosphate
CID 10940978
[(2R)-2,3-di(decanoyloxy)propyl] phosphate
CID 86289480
[(2R)-3-heptadecanoyloxy-2-hexadecanoyloxypropyl] phosphate
CID 86583407
[(2S)-2,3-dihydroxypropyl] [(2R)-2-hexadecanoyloxy-3-octadecanoyloxypropyl] phosphate
CID 71296222

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(3-aminopropanoyloxy)propyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate?
The IUPAC name of 2,3-bis(3-aminopropanoyloxy)propyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate (CID 167346635) is 2,3-bis(3-aminopropanoyloxy)propyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate.
What is the SMILES notation for 2,3-bis(3-aminopropanoyloxy)propyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate?
The canonical SMILES for 2,3-bis(3-aminopropanoyloxy)propyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate is CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC(COC(=O)CCN)OC(=O)CCN)OC(=O)CCCCCCCCCCCCC.
What is the InChIKey of 2,3-bis(3-aminopropanoyloxy)propyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate?
The InChIKey is UUPPWXNMGXHQCS-RERZGLEZSA-M. The full InChI is InChI=1S/C40H77N2O12P/c1-3-5-7-9-11-13-15-17-19-21-23-25-37(43)49-31-35(53-39(45)26-24-22-20-18-16-14-12-10-8-6-4-2)33-51-55(47,48)52-34-36(54-40(46)28-30-42)32-50-38(44)27-29-41/h35-36H,3-34,41-42H2,1-2H3,(H,47,48)/p-1/t35-,36?/m1/s1.
What are the key properties of 2,3-bis(3-aminopropanoyloxy)propyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate?
2,3-bis(3-aminopropanoyloxy)propyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate has a molecular weight of 808.02 g/mol, XLogP of 7.50, 40 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(3-aminopropanoyloxy)propyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate is sourced from PubChem (CID 167346635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).