tert-butyl 3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoate

C18H28N2O7 — CID 134839772

IUPACtert-butyl 3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoate
SMILESCC(C)(C)OC(=O)CCOCCOCCNC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C18H28N2O7/c1-18(2,3)27-17(24)7-10-25-12-13-26-11-8-19-14(21)6-9-20-15(22)4-5-16(20)23/h4-5H,6-13H2,1-3H3,(H,19,21)
InChIKeyBBUXTXGZZFLBDE-UHFFFAOYSA-N
MW384.43 g/mol
LogP0.18
Rot. Bonds12

About tert-butyl 3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoate

tert-butyl 3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoate (PubChem CID 134839772) has the molecular formula C18H28N2O7 and a molecular weight of 384.43 g/mol. Its IUPAC name is tert-butyl 3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoate
PubChem CID134839772
Molecular FormulaC18H28N2O7
Molecular Weight384.43 g/mol
Exact Mass384.19
IUPAC Nametert-butyl 3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoate
SMILESCC(C)(C)OC(=O)CCOCCOCCNC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C18H28N2O7/c1-18(2,3)27-17(24)7-10-25-12-13-26-11-8-19-14(21)6-9-20-15(22)4-5-16(20)23/h4-5H,6-13H2,1-3H3,(H,19,21)
InChIKeyBBUXTXGZZFLBDE-UHFFFAOYSA-N
XLogP0.18
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoate?
The IUPAC name of tert-butyl 3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoate (CID 134839772) is tert-butyl 3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoate.
What is the SMILES notation for tert-butyl 3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoate?
The canonical SMILES for tert-butyl 3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoate is CC(C)(C)OC(=O)CCOCCOCCNC(=O)CCN1C(=O)C=CC1=O.
What is the InChIKey of tert-butyl 3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoate?
The InChIKey is BBUXTXGZZFLBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O7/c1-18(2,3)27-17(24)7-10-25-12-13-26-11-8-19-14(21)6-9-20-15(22)4-5-16(20)23/h4-5H,6-13H2,1-3H3,(H,19,21).
What are the key properties of tert-butyl 3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoate?
tert-butyl 3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoate has a molecular weight of 384.43 g/mol, XLogP of 0.18, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 134839772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).