[(2R)-3-(4-oxopentanoylamino)-2-tetradecanoyloxypropyl] tetradecanoate

C36H67NO6 — CID 167679683

IUPAC[(2R)-3-(4-oxopentanoylamino)-2-tetradecanoyloxypropyl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC[C@@H](CNC(=O)CCC(C)=O)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C36H67NO6/c1-4-6-8-10-12-14-16-18-20-22-24-26-35(40)42-31-33(30-37-34(39)29-28-32(3)38)43-36(41)27-25-23-21-19-17-15-13-11-9-7-5-2/h33H,4-31H2,1-3H3,(H,37,39)/t33-/m1/s1
InChIKeyAETBPGOFXGMSOZ-MGBGTMOVSA-N
MW609.93 g/mol
LogP9.33
Rot. Bonds32

About [(2R)-3-(4-oxopentanoylamino)-2-tetradecanoyloxypropyl] tetradecanoate

[(2R)-3-(4-oxopentanoylamino)-2-tetradecanoyloxypropyl] tetradecanoate (PubChem CID 167679683) has the molecular formula C36H67NO6 and a molecular weight of 609.93 g/mol. Its IUPAC name is [(2R)-3-(4-oxopentanoylamino)-2-tetradecanoyloxypropyl] tetradecanoate.

Molecular Properties

Compound Name[(2R)-3-(4-oxopentanoylamino)-2-tetradecanoyloxypropyl] tetradecanoate
PubChem CID167679683
Molecular FormulaC36H67NO6
Molecular Weight609.93 g/mol
Exact Mass609.50
IUPAC Name[(2R)-3-(4-oxopentanoylamino)-2-tetradecanoyloxypropyl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC[C@@H](CNC(=O)CCC(C)=O)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C36H67NO6/c1-4-6-8-10-12-14-16-18-20-22-24-26-35(40)42-31-33(30-37-34(39)29-28-32(3)38)43-36(41)27-25-23-21-19-17-15-13-11-9-7-5-2/h33H,4-31H2,1-3H3,(H,37,39)/t33-/m1/s1
InChIKeyAETBPGOFXGMSOZ-MGBGTMOVSA-N
XLogP9.33
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds32
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.93
LogP ≤ 59.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3-docosanoyloxy-2-tricosanoyloxypropyl) pentacosanoate
CID 165264278
(3-octanoyloxy-2-pentadecanoyloxypropyl) octatriacontanoate
CID 164501944
2,3-di(octadecanoyloxy)propyl pentatriacontanoate
CID 165289673
(2-icosanoyloxy-3-pentadecanoyloxypropyl) tricosanoate
CID 165230854
(2-henicosanoyloxy-3-octadecanoyloxypropyl) hexacosanoate
CID 165212588
(3-heptadecanoyloxy-2-octadecanoyloxypropyl) hexacosanoate
CID 165224253
2,3-di(nonadecanoyloxy)propyl hexacosanoate
CID 165273505
[(2S)-2-decanoyloxy-3-hexadecanoyloxypropyl] henicosanoate
CID 131811730
2,3-di(pentadecanoyloxy)propyl nonadecanoate
CID 138146705
(2-icosanoyloxy-3-octadecanoyloxypropyl) dotriacontanoate
CID 165295290
[(2R)-3-heptadecanoyloxy-2-octanoyloxypropyl] docosanoate
CID 131775521
[(2S)-2-dodecanoyloxy-3-hexadecanoyloxypropyl] icosanoate
CID 131811828

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(4-oxopentanoylamino)-2-tetradecanoyloxypropyl] tetradecanoate?
The IUPAC name of [(2R)-3-(4-oxopentanoylamino)-2-tetradecanoyloxypropyl] tetradecanoate (CID 167679683) is [(2R)-3-(4-oxopentanoylamino)-2-tetradecanoyloxypropyl] tetradecanoate.
What is the SMILES notation for [(2R)-3-(4-oxopentanoylamino)-2-tetradecanoyloxypropyl] tetradecanoate?
The canonical SMILES for [(2R)-3-(4-oxopentanoylamino)-2-tetradecanoyloxypropyl] tetradecanoate is CCCCCCCCCCCCCC(=O)OC[C@@H](CNC(=O)CCC(C)=O)OC(=O)CCCCCCCCCCCCC.
What is the InChIKey of [(2R)-3-(4-oxopentanoylamino)-2-tetradecanoyloxypropyl] tetradecanoate?
The InChIKey is AETBPGOFXGMSOZ-MGBGTMOVSA-N. The full InChI is InChI=1S/C36H67NO6/c1-4-6-8-10-12-14-16-18-20-22-24-26-35(40)42-31-33(30-37-34(39)29-28-32(3)38)43-36(41)27-25-23-21-19-17-15-13-11-9-7-5-2/h33H,4-31H2,1-3H3,(H,37,39)/t33-/m1/s1.
What are the key properties of [(2R)-3-(4-oxopentanoylamino)-2-tetradecanoyloxypropyl] tetradecanoate?
[(2R)-3-(4-oxopentanoylamino)-2-tetradecanoyloxypropyl] tetradecanoate has a molecular weight of 609.93 g/mol, XLogP of 9.33, 32 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-(4-oxopentanoylamino)-2-tetradecanoyloxypropyl] tetradecanoate is sourced from PubChem (CID 167679683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).