5-[[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]acetyl]oxy-methylamino]-5-oxopentanoic acid

C16H28N4O9 — CID 171548782

IUPAC5-[[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]acetyl]oxy-methylamino]-5-oxopentanoic acid
SMILESCN(OC(=O)COCCOCCOCCOCCN=[N+]=[N-])C(=O)CCCC(=O)O
InChIInChI=1S/C16H28N4O9/c1-20(14(21)3-2-4-15(22)23)29-16(24)13-28-12-11-27-10-9-26-8-7-25-6-5-18-19-17/h2-13H2,1H3,(H,22,23)
InChIKeyYTSHRRRRSPPRAB-UHFFFAOYSA-N
MW420.42 g/mol
LogP0.53
Rot. Bonds18

About 5-[[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]acetyl]oxy-methylamino]-5-oxopentanoic acid

5-[[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]acetyl]oxy-methylamino]-5-oxopentanoic acid (PubChem CID 171548782) has the molecular formula C16H28N4O9 and a molecular weight of 420.42 g/mol. Its IUPAC name is 5-[[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]acetyl]oxy-methylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]acetyl]oxy-methylamino]-5-oxopentanoic acid
PubChem CID171548782
Molecular FormulaC16H28N4O9
Molecular Weight420.42 g/mol
Exact Mass420.19
IUPAC Name5-[[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]acetyl]oxy-methylamino]-5-oxopentanoic acid
SMILESCN(OC(=O)COCCOCCOCCOCCN=[N+]=[N-])C(=O)CCCC(=O)O
InChIInChI=1S/C16H28N4O9/c1-20(14(21)3-2-4-15(22)23)29-16(24)13-28-12-11-27-10-9-26-8-7-25-6-5-18-19-17/h2-13H2,1H3,(H,22,23)
InChIKeyYTSHRRRRSPPRAB-UHFFFAOYSA-N
XLogP0.53
TPSA169.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 77078450
3-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 59103378
5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
CID 154016852
methyl 2-[2-(2-azidoethoxy)ethoxy]acetate
CID 16723228
tert-butyl 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate
CID 170910731
2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]ethoxy]acetic acid
CID 166868754
4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]butan-2-one
CID 170113917
ethyl 7-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]heptanoate
CID 163846395
5-(2-azidoethoxy)pentan-2-one
CID 167591449
4-(2-azidoethoxy)-3-oxobutanoic acid
CID 18798299
N-(2-azidoethyl)-2-[2-(2-methoxyethoxy)ethoxy]-N-methylacetamide
CID 162694868
1-azido-2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethane
CID 118796317

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]acetyl]oxy-methylamino]-5-oxopentanoic acid?
The IUPAC name of 5-[[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]acetyl]oxy-methylamino]-5-oxopentanoic acid (CID 171548782) is 5-[[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]acetyl]oxy-methylamino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]acetyl]oxy-methylamino]-5-oxopentanoic acid?
The canonical SMILES for 5-[[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]acetyl]oxy-methylamino]-5-oxopentanoic acid is CN(OC(=O)COCCOCCOCCOCCN=[N+]=[N-])C(=O)CCCC(=O)O.
What is the InChIKey of 5-[[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]acetyl]oxy-methylamino]-5-oxopentanoic acid?
The InChIKey is YTSHRRRRSPPRAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O9/c1-20(14(21)3-2-4-15(22)23)29-16(24)13-28-12-11-27-10-9-26-8-7-25-6-5-18-19-17/h2-13H2,1H3,(H,22,23).
What are the key properties of 5-[[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]acetyl]oxy-methylamino]-5-oxopentanoic acid?
5-[[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]acetyl]oxy-methylamino]-5-oxopentanoic acid has a molecular weight of 420.42 g/mol, XLogP of 0.53, 18 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]acetyl]oxy-methylamino]-5-oxopentanoic acid is sourced from PubChem (CID 171548782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).