ethyl 2-[2-(hexadecanoylamino)ethoxycarbonylamino]acetate

C23H44N2O5 — CID 22560977

IUPACethyl 2-[2-(hexadecanoylamino)ethoxycarbonylamino]acetate
SMILESCCCCCCCCCCCCCCCC(=O)NCCOC(=O)NCC(=O)OCC
InChIInChI=1S/C23H44N2O5/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-21(26)24-18-19-30-23(28)25-20-22(27)29-4-2/h3-20H2,1-2H3,(H,24,26)(H,25,28)
InChIKeyLIYDFFRCNNMJKR-UHFFFAOYSA-N
MW428.61 g/mol
LogP4.87
Rot. Bonds20

About ethyl 2-[2-(hexadecanoylamino)ethoxycarbonylamino]acetate

ethyl 2-[2-(hexadecanoylamino)ethoxycarbonylamino]acetate (PubChem CID 22560977) has the molecular formula C23H44N2O5 and a molecular weight of 428.61 g/mol. Its IUPAC name is ethyl 2-[2-(hexadecanoylamino)ethoxycarbonylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(hexadecanoylamino)ethoxycarbonylamino]acetate
PubChem CID22560977
Molecular FormulaC23H44N2O5
Molecular Weight428.61 g/mol
Exact Mass428.33
IUPAC Nameethyl 2-[2-(hexadecanoylamino)ethoxycarbonylamino]acetate
SMILESCCCCCCCCCCCCCCCC(=O)NCCOC(=O)NCC(=O)OCC
InChIInChI=1S/C23H44N2O5/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-21(26)24-18-19-30-23(28)25-20-22(27)29-4-2/h3-20H2,1-2H3,(H,24,26)(H,25,28)
InChIKeyLIYDFFRCNNMJKR-UHFFFAOYSA-N
XLogP4.87
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.61
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(pentanoylamino)acetate
CID 4279931
2-(dodecanoylamino)ethyl 2-aminoacetate
CID 166463267
tridecyl 2-(ethoxycarbonylamino)acetate
CID 6421885
hexyl 2-(ethoxycarbonylamino)acetate
CID 6421848
ethyl 2-(propoxycarbonylamino)acetate
CID 6422290
ethyl 6-[6-(ethoxycarbonylamino)hexanoylamino]hexanoate
CID 91705286
pentyl 2-(butoxycarbonylamino)acetate
CID 6422768
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]hexadecanamide
CID 87320335
dodecyl 3-(octanoylamino)propanoate
CID 91714455
butyl 8-[(2-butoxy-2-oxoethyl)amino]-8-oxooctanoate
CID 6426995
N-[2-(heptadecanoylamino)ethyl]heptadecanamide
CID 22065407
butyl N-[2-(pentanoylamino)ethyl]carbamate
CID 108573829

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(hexadecanoylamino)ethoxycarbonylamino]acetate?
The IUPAC name of ethyl 2-[2-(hexadecanoylamino)ethoxycarbonylamino]acetate (CID 22560977) is ethyl 2-[2-(hexadecanoylamino)ethoxycarbonylamino]acetate.
What is the SMILES notation for ethyl 2-[2-(hexadecanoylamino)ethoxycarbonylamino]acetate?
The canonical SMILES for ethyl 2-[2-(hexadecanoylamino)ethoxycarbonylamino]acetate is CCCCCCCCCCCCCCCC(=O)NCCOC(=O)NCC(=O)OCC.
What is the InChIKey of ethyl 2-[2-(hexadecanoylamino)ethoxycarbonylamino]acetate?
The InChIKey is LIYDFFRCNNMJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44N2O5/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-21(26)24-18-19-30-23(28)25-20-22(27)29-4-2/h3-20H2,1-2H3,(H,24,26)(H,25,28).
What are the key properties of ethyl 2-[2-(hexadecanoylamino)ethoxycarbonylamino]acetate?
ethyl 2-[2-(hexadecanoylamino)ethoxycarbonylamino]acetate has a molecular weight of 428.61 g/mol, XLogP of 4.87, 20 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(hexadecanoylamino)ethoxycarbonylamino]acetate is sourced from PubChem (CID 22560977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).