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

C18H34N2O5 — CID 91714234

IUPACoctyl 2-[methyl-[2-[methyl(propoxycarbonyl)amino]acetyl]amino]acetate
SMILESCCCCCCCCOC(=O)CN(C)C(=O)CN(C)C(=O)OCCC
InChIInChI=1S/C18H34N2O5/c1-5-7-8-9-10-11-13-24-17(22)15-19(3)16(21)14-20(4)18(23)25-12-6-2/h5-15H2,1-4H3
InChIKeyYMIWANUKUFZNJH-UHFFFAOYSA-N
MW358.48 g/mol
LogP2.83
Rot. Bonds13

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

octyl 2-[methyl-[2-[methyl(propoxycarbonyl)amino]acetyl]amino]acetate (PubChem CID 91714234) has the molecular formula C18H34N2O5 and a molecular weight of 358.48 g/mol. Its IUPAC name is octyl 2-[methyl-[2-[methyl(propoxycarbonyl)amino]acetyl]amino]acetate.

Molecular Properties

Compound Nameoctyl 2-[methyl-[2-[methyl(propoxycarbonyl)amino]acetyl]amino]acetate
PubChem CID91714234
Molecular FormulaC18H34N2O5
Molecular Weight358.48 g/mol
Exact Mass358.25
IUPAC Nameoctyl 2-[methyl-[2-[methyl(propoxycarbonyl)amino]acetyl]amino]acetate
SMILESCCCCCCCCOC(=O)CN(C)C(=O)CN(C)C(=O)OCCC
InChIInChI=1S/C18H34N2O5/c1-5-7-8-9-10-11-13-24-17(22)15-19(3)16(21)14-20(4)18(23)25-12-6-2/h5-15H2,1-4H3
InChIKeyYMIWANUKUFZNJH-UHFFFAOYSA-N
XLogP2.83
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 52.83
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 octyl 2-[methyl-[2-[methyl(propoxycarbonyl)amino]acetyl]amino]acetate?
The IUPAC name of octyl 2-[methyl-[2-[methyl(propoxycarbonyl)amino]acetyl]amino]acetate (CID 91714234) is octyl 2-[methyl-[2-[methyl(propoxycarbonyl)amino]acetyl]amino]acetate.
What is the SMILES notation for octyl 2-[methyl-[2-[methyl(propoxycarbonyl)amino]acetyl]amino]acetate?
The canonical SMILES for octyl 2-[methyl-[2-[methyl(propoxycarbonyl)amino]acetyl]amino]acetate is CCCCCCCCOC(=O)CN(C)C(=O)CN(C)C(=O)OCCC.
What is the InChIKey of octyl 2-[methyl-[2-[methyl(propoxycarbonyl)amino]acetyl]amino]acetate?
The InChIKey is YMIWANUKUFZNJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N2O5/c1-5-7-8-9-10-11-13-24-17(22)15-19(3)16(21)14-20(4)18(23)25-12-6-2/h5-15H2,1-4H3.
What are the key properties of octyl 2-[methyl-[2-[methyl(propoxycarbonyl)amino]acetyl]amino]acetate?
octyl 2-[methyl-[2-[methyl(propoxycarbonyl)amino]acetyl]amino]acetate has a molecular weight of 358.48 g/mol, XLogP of 2.83, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-[methyl-[2-[methyl(propoxycarbonyl)amino]acetyl]amino]acetate is sourced from PubChem (CID 91714234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).