4-oxo-4-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethylamino]butanoic acid

C10H15F3N2O5 — CID 58732259

IUPAC4-oxo-4-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethylamino]butanoic acid
SMILESO=C(O)CCC(=O)NCCOCCNC(=O)C(F)(F)F
InChIInChI=1S/C10H15F3N2O5/c11-10(12,13)9(19)15-4-6-20-5-3-14-7(16)1-2-8(17)18/h1-6H2,(H,14,16)(H,15,19)(H,17,18)
InChIKeyFSDCPTIBWVGNSG-UHFFFAOYSA-N
MW300.23 g/mol
LogP-0.34
Rot. Bonds9

About 4-oxo-4-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethylamino]butanoic acid

4-oxo-4-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethylamino]butanoic acid (PubChem CID 58732259) has the molecular formula C10H15F3N2O5 and a molecular weight of 300.23 g/mol. Its IUPAC name is 4-oxo-4-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethylamino]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethylamino]butanoic acid
PubChem CID58732259
Molecular FormulaC10H15F3N2O5
Molecular Weight300.23 g/mol
Exact Mass300.09
IUPAC Name4-oxo-4-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethylamino]butanoic acid
SMILESO=C(O)CCC(=O)NCCOCCNC(=O)C(F)(F)F
InChIInChI=1S/C10H15F3N2O5/c11-10(12,13)9(19)15-4-6-20-5-3-14-7(16)1-2-8(17)18/h1-6H2,(H,14,16)(H,15,19)(H,17,18)
InChIKeyFSDCPTIBWVGNSG-UHFFFAOYSA-N
XLogP-0.34
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.23
LogP ≤ 5-0.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethylamino]butanoic acid?
The IUPAC name of 4-oxo-4-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethylamino]butanoic acid (CID 58732259) is 4-oxo-4-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethylamino]butanoic acid.
What is the SMILES notation for 4-oxo-4-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethylamino]butanoic acid?
The canonical SMILES for 4-oxo-4-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethylamino]butanoic acid is O=C(O)CCC(=O)NCCOCCNC(=O)C(F)(F)F.
What is the InChIKey of 4-oxo-4-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethylamino]butanoic acid?
The InChIKey is FSDCPTIBWVGNSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N2O5/c11-10(12,13)9(19)15-4-6-20-5-3-14-7(16)1-2-8(17)18/h1-6H2,(H,14,16)(H,15,19)(H,17,18).
What are the key properties of 4-oxo-4-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethylamino]butanoic acid?
4-oxo-4-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethylamino]butanoic acid has a molecular weight of 300.23 g/mol, XLogP of -0.34, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethylamino]butanoic acid is sourced from PubChem (CID 58732259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).