[2-hydroxy-3-[2-[methyl(11-phenylundecyl)amino]ethylcarbamoyloxy]propyl] 2-methylpropanoate

C28H48N2O5 — CID 67847449

IUPAC[2-hydroxy-3-[2-[methyl(11-phenylundecyl)amino]ethylcarbamoyloxy]propyl] 2-methylpropanoate
SMILESCC(C)C(=O)OCC(O)COC(=O)NCCN(C)CCCCCCCCCCCc1ccccc1
InChIInChI=1S/C28H48N2O5/c1-24(2)27(32)34-22-26(31)23-35-28(33)29-19-21-30(3)20-15-10-8-6-4-5-7-9-12-16-25-17-13-11-14-18-25/h11,13-14,17-18,24,26,31H,4-10,12,15-16,19-23H2,1-3H3,(H,29,33)
InChIKeyDZHHJUJMDGQHJC-UHFFFAOYSA-N
MW492.70 g/mol
LogP4.96
Rot. Bonds20

About [2-hydroxy-3-[2-[methyl(11-phenylundecyl)amino]ethylcarbamoyloxy]propyl] 2-methylpropanoate

[2-hydroxy-3-[2-[methyl(11-phenylundecyl)amino]ethylcarbamoyloxy]propyl] 2-methylpropanoate (PubChem CID 67847449) has the molecular formula C28H48N2O5 and a molecular weight of 492.70 g/mol. Its IUPAC name is [2-hydroxy-3-[2-[methyl(11-phenylundecyl)amino]ethylcarbamoyloxy]propyl] 2-methylpropanoate.

Molecular Properties

Compound Name[2-hydroxy-3-[2-[methyl(11-phenylundecyl)amino]ethylcarbamoyloxy]propyl] 2-methylpropanoate
PubChem CID67847449
Molecular FormulaC28H48N2O5
Molecular Weight492.70 g/mol
Exact Mass492.36
IUPAC Name[2-hydroxy-3-[2-[methyl(11-phenylundecyl)amino]ethylcarbamoyloxy]propyl] 2-methylpropanoate
SMILESCC(C)C(=O)OCC(O)COC(=O)NCCN(C)CCCCCCCCCCCc1ccccc1
InChIInChI=1S/C28H48N2O5/c1-24(2)27(32)34-22-26(31)23-35-28(33)29-19-21-30(3)20-15-10-8-6-4-5-7-9-12-16-25-17-13-11-14-18-25/h11,13-14,17-18,24,26,31H,4-10,12,15-16,19-23H2,1-3H3,(H,29,33)
InChIKeyDZHHJUJMDGQHJC-UHFFFAOYSA-N
XLogP4.96
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.70
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 [2-hydroxy-3-[2-[methyl(11-phenylundecyl)amino]ethylcarbamoyloxy]propyl] 2-methylpropanoate?
The IUPAC name of [2-hydroxy-3-[2-[methyl(11-phenylundecyl)amino]ethylcarbamoyloxy]propyl] 2-methylpropanoate (CID 67847449) is [2-hydroxy-3-[2-[methyl(11-phenylundecyl)amino]ethylcarbamoyloxy]propyl] 2-methylpropanoate.
What is the SMILES notation for [2-hydroxy-3-[2-[methyl(11-phenylundecyl)amino]ethylcarbamoyloxy]propyl] 2-methylpropanoate?
The canonical SMILES for [2-hydroxy-3-[2-[methyl(11-phenylundecyl)amino]ethylcarbamoyloxy]propyl] 2-methylpropanoate is CC(C)C(=O)OCC(O)COC(=O)NCCN(C)CCCCCCCCCCCc1ccccc1.
What is the InChIKey of [2-hydroxy-3-[2-[methyl(11-phenylundecyl)amino]ethylcarbamoyloxy]propyl] 2-methylpropanoate?
The InChIKey is DZHHJUJMDGQHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48N2O5/c1-24(2)27(32)34-22-26(31)23-35-28(33)29-19-21-30(3)20-15-10-8-6-4-5-7-9-12-16-25-17-13-11-14-18-25/h11,13-14,17-18,24,26,31H,4-10,12,15-16,19-23H2,1-3H3,(H,29,33).
What are the key properties of [2-hydroxy-3-[2-[methyl(11-phenylundecyl)amino]ethylcarbamoyloxy]propyl] 2-methylpropanoate?
[2-hydroxy-3-[2-[methyl(11-phenylundecyl)amino]ethylcarbamoyloxy]propyl] 2-methylpropanoate has a molecular weight of 492.70 g/mol, XLogP of 4.96, 20 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-[2-[methyl(11-phenylundecyl)amino]ethylcarbamoyloxy]propyl] 2-methylpropanoate is sourced from PubChem (CID 67847449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).