5-oxo-8-[2-[2-oxo-2-[2-(2-propoxyethoxy)ethylamino]ethoxy]ethoxy]-2-(propanoylamino)octanoic acid

C22H40N2O9 — CID 159013278

IUPAC5-oxo-8-[2-[2-oxo-2-[2-(2-propoxyethoxy)ethylamino]ethoxy]ethoxy]-2-(propanoylamino)octanoic acid
SMILESCCCOCCOCCNC(=O)COCCOCCCC(=O)CCC(NC(=O)CC)C(=O)O
InChIInChI=1S/C22H40N2O9/c1-3-10-30-13-14-32-12-9-23-21(27)17-33-16-15-31-11-5-6-18(25)7-8-19(22(28)29)24-20(26)4-2/h19H,3-17H2,1-2H3,(H,23,27)(H,24,26)(H,28,29)
InChIKeyANXCREWVRYNUNV-UHFFFAOYSA-N
MW476.57 g/mol
LogP0.69
Rot. Bonds23

About 5-oxo-8-[2-[2-oxo-2-[2-(2-propoxyethoxy)ethylamino]ethoxy]ethoxy]-2-(propanoylamino)octanoic acid

5-oxo-8-[2-[2-oxo-2-[2-(2-propoxyethoxy)ethylamino]ethoxy]ethoxy]-2-(propanoylamino)octanoic acid (PubChem CID 159013278) has the molecular formula C22H40N2O9 and a molecular weight of 476.57 g/mol. Its IUPAC name is 5-oxo-8-[2-[2-oxo-2-[2-(2-propoxyethoxy)ethylamino]ethoxy]ethoxy]-2-(propanoylamino)octanoic acid.

Molecular Properties

Compound Name5-oxo-8-[2-[2-oxo-2-[2-(2-propoxyethoxy)ethylamino]ethoxy]ethoxy]-2-(propanoylamino)octanoic acid
PubChem CID159013278
Molecular FormulaC22H40N2O9
Molecular Weight476.57 g/mol
Exact Mass476.27
IUPAC Name5-oxo-8-[2-[2-oxo-2-[2-(2-propoxyethoxy)ethylamino]ethoxy]ethoxy]-2-(propanoylamino)octanoic acid
SMILESCCCOCCOCCNC(=O)COCCOCCCC(=O)CCC(NC(=O)CC)C(=O)O
InChIInChI=1S/C22H40N2O9/c1-3-10-30-13-14-32-12-9-23-21(27)17-33-16-15-31-11-5-6-18(25)7-8-19(22(28)29)24-20(26)4-2/h19H,3-17H2,1-2H3,(H,23,27)(H,24,26)(H,28,29)
InChIKeyANXCREWVRYNUNV-UHFFFAOYSA-N
XLogP0.69
TPSA149.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

18-[[(1S)-1-carboxy-4-oxo-7-[2-[2-oxo-2-[2-[2-[2-oxo-5-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethylamino]ethoxy]ethoxy]heptyl]amino]-18-oxooctadecanoic acid
CID 165058045
5-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethylamino]-5-oxo-2-(propanoylamino)pentanoic acid
CID 143771949
2-(methylamino)-5-oxo-8-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]octanoic acid
CID 158031522
(2S)-6-[(2-bromoacetyl)amino]-2-[[2-[2-[2-[(2-propoxyacetyl)amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid
CID 90261192
18-[[(1S)-1-carboxy-7-[2-[2-(ethylamino)-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-18-oxooctadecanoic acid
CID 158708171
(2S)-8-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[[(5S)-5-ethyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-(octadecanoylamino)-5-oxooctanoic acid
CID 163991673
16-[[(1S)-1-carboxy-7-[2-[2-[2-[2-(2,4-dioxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-16-oxohexadecanoic acid
CID 153084493
20-[[1-carboxy-7-[2-[2-[2-[2-[2-[[(5S)-5-ethyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-20-oxoicosanoic acid
CID 165008021
N-ethyl-2-[2-[4-oxo-5-[2-[2-[[2-[2-[4-oxo-5-(2-propoxyethoxy)pentoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]pentoxy]ethoxy]acetamide
CID 157294049
5-[2-[2-[2-[2-[2-[2-[[1-carboxy-5-(propanoylamino)pentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-methyl-5-oxopentanoic acid
CID 88913068
5-[2-[2-[2-(ethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid
CID 89136764
15-[[1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-(propanoylamino)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-15-oxopentadecanoic acid
CID 145401093

Frequently Asked Questions

What is the IUPAC name of 5-oxo-8-[2-[2-oxo-2-[2-(2-propoxyethoxy)ethylamino]ethoxy]ethoxy]-2-(propanoylamino)octanoic acid?
The IUPAC name of 5-oxo-8-[2-[2-oxo-2-[2-(2-propoxyethoxy)ethylamino]ethoxy]ethoxy]-2-(propanoylamino)octanoic acid (CID 159013278) is 5-oxo-8-[2-[2-oxo-2-[2-(2-propoxyethoxy)ethylamino]ethoxy]ethoxy]-2-(propanoylamino)octanoic acid.
What is the SMILES notation for 5-oxo-8-[2-[2-oxo-2-[2-(2-propoxyethoxy)ethylamino]ethoxy]ethoxy]-2-(propanoylamino)octanoic acid?
The canonical SMILES for 5-oxo-8-[2-[2-oxo-2-[2-(2-propoxyethoxy)ethylamino]ethoxy]ethoxy]-2-(propanoylamino)octanoic acid is CCCOCCOCCNC(=O)COCCOCCCC(=O)CCC(NC(=O)CC)C(=O)O.
What is the InChIKey of 5-oxo-8-[2-[2-oxo-2-[2-(2-propoxyethoxy)ethylamino]ethoxy]ethoxy]-2-(propanoylamino)octanoic acid?
The InChIKey is ANXCREWVRYNUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N2O9/c1-3-10-30-13-14-32-12-9-23-21(27)17-33-16-15-31-11-5-6-18(25)7-8-19(22(28)29)24-20(26)4-2/h19H,3-17H2,1-2H3,(H,23,27)(H,24,26)(H,28,29).
What are the key properties of 5-oxo-8-[2-[2-oxo-2-[2-(2-propoxyethoxy)ethylamino]ethoxy]ethoxy]-2-(propanoylamino)octanoic acid?
5-oxo-8-[2-[2-oxo-2-[2-(2-propoxyethoxy)ethylamino]ethoxy]ethoxy]-2-(propanoylamino)octanoic acid has a molecular weight of 476.57 g/mol, XLogP of 0.69, 23 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-8-[2-[2-oxo-2-[2-(2-propoxyethoxy)ethylamino]ethoxy]ethoxy]-2-(propanoylamino)octanoic acid is sourced from PubChem (CID 159013278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).