3-[3-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]propoxy]propanoic acid

C18H28N2O7 — CID 168749936

IUPAC3-[3-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]propoxy]propanoic acid
SMILESO=C(O)CCOCCCOCCNC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C18H28N2O7/c21-15(5-2-1-3-10-20-16(22)6-7-17(20)23)19-9-14-27-12-4-11-26-13-8-18(24)25/h6-7H,1-5,8-14H2,(H,19,21)(H,24,25)
InChIKeyWIZFTUPZPNTIBU-UHFFFAOYSA-N
MW384.43 g/mol
LogP0.49
Rot. Bonds16

About 3-[3-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]propoxy]propanoic acid

3-[3-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]propoxy]propanoic acid (PubChem CID 168749936) has the molecular formula C18H28N2O7 and a molecular weight of 384.43 g/mol. Its IUPAC name is 3-[3-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]propoxy]propanoic acid.

Molecular Properties

Compound Name3-[3-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]propoxy]propanoic acid
PubChem CID168749936
Molecular FormulaC18H28N2O7
Molecular Weight384.43 g/mol
Exact Mass384.19
IUPAC Name3-[3-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]propoxy]propanoic acid
SMILESO=C(O)CCOCCCOCCNC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C18H28N2O7/c21-15(5-2-1-3-10-20-16(22)6-7-17(20)23)19-9-14-27-12-4-11-26-13-8-18(24)25/h6-7H,1-5,8-14H2,(H,19,21)(H,24,25)
InChIKeyWIZFTUPZPNTIBU-UHFFFAOYSA-N
XLogP0.49
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]hexanamide
CID 171850558
6-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]hexanamide
CID 166090102
bis(3-[6-[2-[3-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propanoylamino]ethoxy]-4-oxohexoxy]propanoic acid);3-[2-[3-[6-[2-[3-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propanoylamino]ethoxy]-4-oxohexoxy]propanoylamino]ethoxy]propanoic acid
CID 167632097
N-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 158577719
3-[2-[2-[2-[2-[2-[9-(2,5-dioxopyrrol-1-yl)-4-oxononoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 162034103
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[9-(2,5-dioxopyrrol-1-yl)-4-oxononoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 162034105
3-(2,5-dioxopyrrol-1-yl)-N-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propyl]propanamide
CID 170280660
6-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-hydroxyethoxy]ethoxy]ethyl]hexanamide
CID 11376281
2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethylcarbamic acid
CID 121412813
3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;molecular hydrogen;pyrrolidine-2,5-dione
CID 177144723
3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-[3-oxo-3-(2-oxoethylamino)propoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide
CID 166809263
3-[4-[3-[4-(2-carboxyethoxy)butanoyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]phenyl]-4-oxobutoxy]propanoic acid
CID 164994487

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]propoxy]propanoic acid?
The IUPAC name of 3-[3-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]propoxy]propanoic acid (CID 168749936) is 3-[3-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]propoxy]propanoic acid.
What is the SMILES notation for 3-[3-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]propoxy]propanoic acid?
The canonical SMILES for 3-[3-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]propoxy]propanoic acid is O=C(O)CCOCCCOCCNC(=O)CCCCCN1C(=O)C=CC1=O.
What is the InChIKey of 3-[3-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]propoxy]propanoic acid?
The InChIKey is WIZFTUPZPNTIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O7/c21-15(5-2-1-3-10-20-16(22)6-7-17(20)23)19-9-14-27-12-4-11-26-13-8-18(24)25/h6-7H,1-5,8-14H2,(H,19,21)(H,24,25).
What are the key properties of 3-[3-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]propoxy]propanoic acid?
3-[3-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]propoxy]propanoic acid has a molecular weight of 384.43 g/mol, XLogP of 0.49, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]propoxy]propanoic acid is sourced from PubChem (CID 168749936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).