dodecyl 2-[methyl-[2-[methyl(propoxycarbonyl)amino]acetyl]amino]acetate

C22H42N2O5 — CID 91714238

IUPACdodecyl 2-[methyl-[2-[methyl(propoxycarbonyl)amino]acetyl]amino]acetate
SMILESCCCCCCCCCCCCOC(=O)CN(C)C(=O)CN(C)C(=O)OCCC
InChIInChI=1S/C22H42N2O5/c1-5-7-8-9-10-11-12-13-14-15-17-28-21(26)19-23(3)20(25)18-24(4)22(27)29-16-6-2/h5-19H2,1-4H3
InChIKeyJSUSYSZGLIWFNJ-UHFFFAOYSA-N
MW414.59 g/mol
LogP4.39
Rot. Bonds17

About dodecyl 2-[methyl-[2-[methyl(propoxycarbonyl)amino]acetyl]amino]acetate

dodecyl 2-[methyl-[2-[methyl(propoxycarbonyl)amino]acetyl]amino]acetate (PubChem CID 91714238) has the molecular formula C22H42N2O5 and a molecular weight of 414.59 g/mol. Its IUPAC name is dodecyl 2-[methyl-[2-[methyl(propoxycarbonyl)amino]acetyl]amino]acetate.

Molecular Properties

Compound Namedodecyl 2-[methyl-[2-[methyl(propoxycarbonyl)amino]acetyl]amino]acetate
PubChem CID91714238
Molecular FormulaC22H42N2O5
Molecular Weight414.59 g/mol
Exact Mass414.31
IUPAC Namedodecyl 2-[methyl-[2-[methyl(propoxycarbonyl)amino]acetyl]amino]acetate
SMILESCCCCCCCCCCCCOC(=O)CN(C)C(=O)CN(C)C(=O)OCCC
InChIInChI=1S/C22H42N2O5/c1-5-7-8-9-10-11-12-13-14-15-17-28-21(26)19-23(3)20(25)18-24(4)22(27)29-16-6-2/h5-19H2,1-4H3
InChIKeyJSUSYSZGLIWFNJ-UHFFFAOYSA-N
XLogP4.39
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.59
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dodecyl 2-[methyl-[2-[methyl(propoxycarbonyl)amino]acetyl]amino]acetate?
The IUPAC name of dodecyl 2-[methyl-[2-[methyl(propoxycarbonyl)amino]acetyl]amino]acetate (CID 91714238) is dodecyl 2-[methyl-[2-[methyl(propoxycarbonyl)amino]acetyl]amino]acetate.
What is the SMILES notation for dodecyl 2-[methyl-[2-[methyl(propoxycarbonyl)amino]acetyl]amino]acetate?
The canonical SMILES for dodecyl 2-[methyl-[2-[methyl(propoxycarbonyl)amino]acetyl]amino]acetate is CCCCCCCCCCCCOC(=O)CN(C)C(=O)CN(C)C(=O)OCCC.
What is the InChIKey of dodecyl 2-[methyl-[2-[methyl(propoxycarbonyl)amino]acetyl]amino]acetate?
The InChIKey is JSUSYSZGLIWFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N2O5/c1-5-7-8-9-10-11-12-13-14-15-17-28-21(26)19-23(3)20(25)18-24(4)22(27)29-16-6-2/h5-19H2,1-4H3.
What are the key properties of dodecyl 2-[methyl-[2-[methyl(propoxycarbonyl)amino]acetyl]amino]acetate?
dodecyl 2-[methyl-[2-[methyl(propoxycarbonyl)amino]acetyl]amino]acetate has a molecular weight of 414.59 g/mol, XLogP of 4.39, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 2-[methyl-[2-[methyl(propoxycarbonyl)amino]acetyl]amino]acetate is sourced from PubChem (CID 91714238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).