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

C21H40N2O5 — CID 91714237

IUPACundecyl 2-[methyl-[2-[methyl(propoxycarbonyl)amino]acetyl]amino]acetate
SMILESCCCCCCCCCCCOC(=O)CN(C)C(=O)CN(C)C(=O)OCCC
InChIInChI=1S/C21H40N2O5/c1-5-7-8-9-10-11-12-13-14-16-27-20(25)18-22(3)19(24)17-23(4)21(26)28-15-6-2/h5-18H2,1-4H3
InChIKeyMTOOOSVVGZHZMD-UHFFFAOYSA-N
MW400.56 g/mol
LogP4.00
Rot. Bonds16

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

undecyl 2-[methyl-[2-[methyl(propoxycarbonyl)amino]acetyl]amino]acetate (PubChem CID 91714237) has the molecular formula C21H40N2O5 and a molecular weight of 400.56 g/mol. Its IUPAC name is undecyl 2-[methyl-[2-[methyl(propoxycarbonyl)amino]acetyl]amino]acetate.

Molecular Properties

Compound Nameundecyl 2-[methyl-[2-[methyl(propoxycarbonyl)amino]acetyl]amino]acetate
PubChem CID91714237
Molecular FormulaC21H40N2O5
Molecular Weight400.56 g/mol
Exact Mass400.29
IUPAC Nameundecyl 2-[methyl-[2-[methyl(propoxycarbonyl)amino]acetyl]amino]acetate
SMILESCCCCCCCCCCCOC(=O)CN(C)C(=O)CN(C)C(=O)OCCC
InChIInChI=1S/C21H40N2O5/c1-5-7-8-9-10-11-12-13-14-16-27-20(25)18-22(3)19(24)17-23(4)21(26)28-15-6-2/h5-18H2,1-4H3
InChIKeyMTOOOSVVGZHZMD-UHFFFAOYSA-N
XLogP4.00
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.56
LogP ≤ 54.00
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 undecyl 2-[methyl-[2-[methyl(propoxycarbonyl)amino]acetyl]amino]acetate?
The IUPAC name of undecyl 2-[methyl-[2-[methyl(propoxycarbonyl)amino]acetyl]amino]acetate (CID 91714237) is undecyl 2-[methyl-[2-[methyl(propoxycarbonyl)amino]acetyl]amino]acetate.
What is the SMILES notation for undecyl 2-[methyl-[2-[methyl(propoxycarbonyl)amino]acetyl]amino]acetate?
The canonical SMILES for undecyl 2-[methyl-[2-[methyl(propoxycarbonyl)amino]acetyl]amino]acetate is CCCCCCCCCCCOC(=O)CN(C)C(=O)CN(C)C(=O)OCCC.
What is the InChIKey of undecyl 2-[methyl-[2-[methyl(propoxycarbonyl)amino]acetyl]amino]acetate?
The InChIKey is MTOOOSVVGZHZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N2O5/c1-5-7-8-9-10-11-12-13-14-16-27-20(25)18-22(3)19(24)17-23(4)21(26)28-15-6-2/h5-18H2,1-4H3.
What are the key properties of undecyl 2-[methyl-[2-[methyl(propoxycarbonyl)amino]acetyl]amino]acetate?
undecyl 2-[methyl-[2-[methyl(propoxycarbonyl)amino]acetyl]amino]acetate has a molecular weight of 400.56 g/mol, XLogP of 4.00, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for undecyl 2-[methyl-[2-[methyl(propoxycarbonyl)amino]acetyl]amino]acetate is sourced from PubChem (CID 91714237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).