5-[3-[2-[2-[3-(4-carboxybutanoylamino)propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid

C20H36N2O9 — CID 89212622

IUPAC5-[3-[2-[2-[3-(4-carboxybutanoylamino)propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC(=O)O
InChIInChI=1S/C20H36N2O9/c23-17(5-1-7-19(25)26)21-9-3-11-29-13-15-31-16-14-30-12-4-10-22-18(24)6-2-8-20(27)28/h1-16H2,(H,21,23)(H,22,24)(H,25,26)(H,27,28)
InChIKeyAHRBCCAVHSCWIG-UHFFFAOYSA-N
MW448.51 g/mol
LogP0.56
Rot. Bonds22

About 5-[3-[2-[2-[3-(4-carboxybutanoylamino)propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid

5-[3-[2-[2-[3-(4-carboxybutanoylamino)propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid (PubChem CID 89212622) has the molecular formula C20H36N2O9 and a molecular weight of 448.51 g/mol. Its IUPAC name is 5-[3-[2-[2-[3-(4-carboxybutanoylamino)propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[3-[2-[2-[3-(4-carboxybutanoylamino)propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid
PubChem CID89212622
Molecular FormulaC20H36N2O9
Molecular Weight448.51 g/mol
Exact Mass448.24
IUPAC Name5-[3-[2-[2-[3-(4-carboxybutanoylamino)propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC(=O)O
InChIInChI=1S/C20H36N2O9/c23-17(5-1-7-19(25)26)21-9-3-11-29-13-15-31-16-14-30-12-4-10-22-18(24)6-2-8-20(27)28/h1-16H2,(H,21,23)(H,22,24)(H,25,26)(H,27,28)
InChIKeyAHRBCCAVHSCWIG-UHFFFAOYSA-N
XLogP0.56
TPSA160.49 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 50.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-oxo-5-(3-propoxypropylamino)pentanoic acid
CID 82941574
5-oxo-5-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]pentanoic acid
CID 144843622
12-(4-carboxybutanoylamino)dodecanoic acid
CID 141106762
3-[2-[2-[2-[3-[3-[3-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]propanoic acid
CID 123748562
16-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid
CID 167312728
20-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethylamino]-20-oxoicosanoic acid
CID 167312677
CID 58238711
CID 58238711
5-[2-[2-[2-[2-[2-[2-(5-hydroxypentylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
CID 155280004
5-oxo-N-[3-[2-[2-[3-(pentanoylamino)propoxy]ethoxy]ethoxy]propyl]hexanamide
CID 129222312
18-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 145081788
5-oxo-5-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid
CID 130440881
12-[[14-(11-carboxyundecylamino)-14-oxotetradecanoyl]amino]dodecanoic acid
CID 139798562

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-[2-[3-(4-carboxybutanoylamino)propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid?
The IUPAC name of 5-[3-[2-[2-[3-(4-carboxybutanoylamino)propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid (CID 89212622) is 5-[3-[2-[2-[3-(4-carboxybutanoylamino)propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[3-[2-[2-[3-(4-carboxybutanoylamino)propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid?
The canonical SMILES for 5-[3-[2-[2-[3-(4-carboxybutanoylamino)propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid is O=C(O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC(=O)O.
What is the InChIKey of 5-[3-[2-[2-[3-(4-carboxybutanoylamino)propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid?
The InChIKey is AHRBCCAVHSCWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N2O9/c23-17(5-1-7-19(25)26)21-9-3-11-29-13-15-31-16-14-30-12-4-10-22-18(24)6-2-8-20(27)28/h1-16H2,(H,21,23)(H,22,24)(H,25,26)(H,27,28).
What are the key properties of 5-[3-[2-[2-[3-(4-carboxybutanoylamino)propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid?
5-[3-[2-[2-[3-(4-carboxybutanoylamino)propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid has a molecular weight of 448.51 g/mol, XLogP of 0.56, 22 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2-[2-[3-(4-carboxybutanoylamino)propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid is sourced from PubChem (CID 89212622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).