2-(hexadecanoylamino)ethyl 4-(2,3-dihydroxypropoxy)-4-hydroxybutanoate

C25H49NO7 — CID 134439557

IUPAC2-(hexadecanoylamino)ethyl 4-(2,3-dihydroxypropoxy)-4-hydroxybutanoate
SMILESCCCCCCCCCCCCCCCC(=O)NCCOC(=O)CCC(O)OCC(O)CO
InChIInChI=1S/C25H49NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23(29)26-18-19-32-24(30)16-17-25(31)33-21-22(28)20-27/h22,25,27-28,31H,2-21H2,1H3,(H,26,29)
InChIKeyVBDLRUAWRCARQY-UHFFFAOYSA-N
MW475.67 g/mol
LogP3.60
Rot. Bonds24

About 2-(hexadecanoylamino)ethyl 4-(2,3-dihydroxypropoxy)-4-hydroxybutanoate

2-(hexadecanoylamino)ethyl 4-(2,3-dihydroxypropoxy)-4-hydroxybutanoate (PubChem CID 134439557) has the molecular formula C25H49NO7 and a molecular weight of 475.67 g/mol. Its IUPAC name is 2-(hexadecanoylamino)ethyl 4-(2,3-dihydroxypropoxy)-4-hydroxybutanoate.

Molecular Properties

Compound Name2-(hexadecanoylamino)ethyl 4-(2,3-dihydroxypropoxy)-4-hydroxybutanoate
PubChem CID134439557
Molecular FormulaC25H49NO7
Molecular Weight475.67 g/mol
Exact Mass475.35
IUPAC Name2-(hexadecanoylamino)ethyl 4-(2,3-dihydroxypropoxy)-4-hydroxybutanoate
SMILESCCCCCCCCCCCCCCCC(=O)NCCOC(=O)CCC(O)OCC(O)CO
InChIInChI=1S/C25H49NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23(29)26-18-19-32-24(30)16-17-25(31)33-21-22(28)20-27/h22,25,27-28,31H,2-21H2,1H3,(H,26,29)
InChIKeyVBDLRUAWRCARQY-UHFFFAOYSA-N
XLogP3.60
TPSA125.32 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.67
LogP ≤ 53.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2,3-dihydroxypropyl 6-(dodecanoylamino)hexanoate
CID 101073695
bis[2-(hexadecanoylamino)ethyl] 2-[2-(hexadecanoylamino)ethoxymethyl]pentanedioate
CID 176637531
bis[2-(hexadecanoylamino)ethyl] 2-[2-(octadecanoylamino)ethoxymethyl]pentanedioate
CID 176637532
2-(dodecanoylamino)ethyl 2-aminoacetate
CID 166463267
2-(decanoylamino)ethyl 2,3-dihydroxypropyl hydrogen phosphate
CID 10215711
2-hydroxyethyl 8-(2,3-dihydroxypropoxy)docosanoate
CID 175115050
[16-[[2-hydroxy-3-(octanoylamino)propyl]amino]-16-oxohexadecyl] octanoate
CID 153483284
[10-[[3-(decanoylamino)-2-hydroxypropyl]amino]-10-oxodecyl] hexadecanoate
CID 147853760
dodecyl 3-(octanoylamino)propanoate
CID 91714455
4-O-[(2R)-2,3-di(butanoyloxy)propyl] 1-O-[2-(hexadecanoylamino)ethyl] butanedioate
CID 134439722
2,3-dihydroxypropyl tetracosanoate
CID 14542801
2,3-dihydroxypropyl octadecanoate
CID 159321215

Frequently Asked Questions

What is the IUPAC name of 2-(hexadecanoylamino)ethyl 4-(2,3-dihydroxypropoxy)-4-hydroxybutanoate?
The IUPAC name of 2-(hexadecanoylamino)ethyl 4-(2,3-dihydroxypropoxy)-4-hydroxybutanoate (CID 134439557) is 2-(hexadecanoylamino)ethyl 4-(2,3-dihydroxypropoxy)-4-hydroxybutanoate.
What is the SMILES notation for 2-(hexadecanoylamino)ethyl 4-(2,3-dihydroxypropoxy)-4-hydroxybutanoate?
The canonical SMILES for 2-(hexadecanoylamino)ethyl 4-(2,3-dihydroxypropoxy)-4-hydroxybutanoate is CCCCCCCCCCCCCCCC(=O)NCCOC(=O)CCC(O)OCC(O)CO.
What is the InChIKey of 2-(hexadecanoylamino)ethyl 4-(2,3-dihydroxypropoxy)-4-hydroxybutanoate?
The InChIKey is VBDLRUAWRCARQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H49NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23(29)26-18-19-32-24(30)16-17-25(31)33-21-22(28)20-27/h22,25,27-28,31H,2-21H2,1H3,(H,26,29).
What are the key properties of 2-(hexadecanoylamino)ethyl 4-(2,3-dihydroxypropoxy)-4-hydroxybutanoate?
2-(hexadecanoylamino)ethyl 4-(2,3-dihydroxypropoxy)-4-hydroxybutanoate has a molecular weight of 475.67 g/mol, XLogP of 3.60, 24 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hexadecanoylamino)ethyl 4-(2,3-dihydroxypropoxy)-4-hydroxybutanoate is sourced from PubChem (CID 134439557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).