[2-(dioctadecylamino)-2-oxoethyl] 2-aminoacetate

C40H80N2O3 — CID 54404734

IUPAC[2-(dioctadecylamino)-2-oxoethyl] 2-aminoacetate
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)COC(=O)CN
InChIInChI=1S/C40H80N2O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(39(43)38-45-40(44)37-41)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-38,41H2,1-2H3
InChIKeyVPWXGRNAKHFCHA-UHFFFAOYSA-N
MW637.09 g/mol
LogP11.84
Rot. Bonds37

About [2-(dioctadecylamino)-2-oxoethyl] 2-aminoacetate

[2-(dioctadecylamino)-2-oxoethyl] 2-aminoacetate (PubChem CID 54404734) has the molecular formula C40H80N2O3 and a molecular weight of 637.09 g/mol. Its IUPAC name is [2-(dioctadecylamino)-2-oxoethyl] 2-aminoacetate.

Molecular Properties

Compound Name[2-(dioctadecylamino)-2-oxoethyl] 2-aminoacetate
PubChem CID54404734
Molecular FormulaC40H80N2O3
Molecular Weight637.09 g/mol
Exact Mass636.62
IUPAC Name[2-(dioctadecylamino)-2-oxoethyl] 2-aminoacetate
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)COC(=O)CN
InChIInChI=1S/C40H80N2O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(39(43)38-45-40(44)37-41)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-38,41H2,1-2H3
InChIKeyVPWXGRNAKHFCHA-UHFFFAOYSA-N
XLogP11.84
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds37
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.09
LogP ≤ 511.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N-didecyl-2-[2-(didecylamino)-2-oxoethoxy]acetamide
CID 71346769
2-[2-(didodecylamino)-2-oxoethoxy]-N,N-didodecylacetamide
CID 71406470
2-ethoxy-N-hexadecyl-N-tetradecylacetamide
CID 170646131
2-[2-(dipentylamino)-2-oxoethoxy]-N,N-dipentylacetamide
CID 102105691
[2-[bis(2-hydroxyethyl)amino]-2-oxoethyl] 2-aminoacetate
CID 131718524
2-methoxy-N,N-dipentylacetamide
CID 60776145
4-amino-N,N-di(tetradecyl)butanamide
CID 169149946
ethyl N,N-di(heptadecyl)carbamate
CID 70629745
ethyl N,N-didodecylcarbamate
CID 70629624
ethyl N-[6-[ethoxycarbonyl(octyl)amino]hexyl]-N-octylcarbamate
CID 23053337
N,N-di(nonyl)octanamide
CID 533141
N,N-di(undecyl)butanamide
CID 533369

Frequently Asked Questions

What is the IUPAC name of [2-(dioctadecylamino)-2-oxoethyl] 2-aminoacetate?
The IUPAC name of [2-(dioctadecylamino)-2-oxoethyl] 2-aminoacetate (CID 54404734) is [2-(dioctadecylamino)-2-oxoethyl] 2-aminoacetate.
What is the SMILES notation for [2-(dioctadecylamino)-2-oxoethyl] 2-aminoacetate?
The canonical SMILES for [2-(dioctadecylamino)-2-oxoethyl] 2-aminoacetate is CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)COC(=O)CN.
What is the InChIKey of [2-(dioctadecylamino)-2-oxoethyl] 2-aminoacetate?
The InChIKey is VPWXGRNAKHFCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H80N2O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(39(43)38-45-40(44)37-41)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-38,41H2,1-2H3.
What are the key properties of [2-(dioctadecylamino)-2-oxoethyl] 2-aminoacetate?
[2-(dioctadecylamino)-2-oxoethyl] 2-aminoacetate has a molecular weight of 637.09 g/mol, XLogP of 11.84, 37 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dioctadecylamino)-2-oxoethyl] 2-aminoacetate is sourced from PubChem (CID 54404734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).