2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoyl-fluoroamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetic acid

C20H30FN3O10 — CID 144673870

IUPAC2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoyl-fluoroamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetic acid
SMILESO=C(O)CNC(=O)CCOCCOCCOCCOCCN(F)C(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C20H30FN3O10/c21-24(19(28)3-5-23-17(26)1-2-18(23)27)6-8-32-10-12-34-14-13-33-11-9-31-7-4-16(25)22-15-20(29)30/h1-2H,3-15H2,(H,22,25)(H,29,30)
InChIKeyIBHLJYONMMDAAD-UHFFFAOYSA-N
MW491.47 g/mol
LogP-1.33
Rot. Bonds20

About 2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoyl-fluoroamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetic acid

2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoyl-fluoroamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetic acid (PubChem CID 144673870) has the molecular formula C20H30FN3O10 and a molecular weight of 491.47 g/mol. Its IUPAC name is 2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoyl-fluoroamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoyl-fluoroamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetic acid
PubChem CID144673870
Molecular FormulaC20H30FN3O10
Molecular Weight491.47 g/mol
Exact Mass491.19
IUPAC Name2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoyl-fluoroamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetic acid
SMILESO=C(O)CNC(=O)CCOCCOCCOCCOCCN(F)C(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C20H30FN3O10/c21-24(19(28)3-5-23-17(26)1-2-18(23)27)6-8-32-10-12-34-14-13-33-11-9-31-7-4-16(25)22-15-20(29)30/h1-2H,3-15H2,(H,22,25)(H,29,30)
InChIKeyIBHLJYONMMDAAD-UHFFFAOYSA-N
XLogP-1.33
TPSA161.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.47
LogP ≤ 5-1.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoyl-fluoroamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetic acid?
The IUPAC name of 2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoyl-fluoroamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetic acid (CID 144673870) is 2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoyl-fluoroamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetic acid.
What is the SMILES notation for 2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoyl-fluoroamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetic acid?
The canonical SMILES for 2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoyl-fluoroamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetic acid is O=C(O)CNC(=O)CCOCCOCCOCCOCCN(F)C(=O)CCN1C(=O)C=CC1=O.
What is the InChIKey of 2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoyl-fluoroamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetic acid?
The InChIKey is IBHLJYONMMDAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30FN3O10/c21-24(19(28)3-5-23-17(26)1-2-18(23)27)6-8-32-10-12-34-14-13-33-11-9-31-7-4-16(25)22-15-20(29)30/h1-2H,3-15H2,(H,22,25)(H,29,30).
What are the key properties of 2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoyl-fluoroamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetic acid?
2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoyl-fluoroamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetic acid has a molecular weight of 491.47 g/mol, XLogP of -1.33, 20 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoyl-fluoroamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetic acid is sourced from PubChem (CID 144673870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).