3-[2-[(2-carboxy-2,2-difluoroacetyl)amino]ethylamino]-2,2-difluoro-3-oxopropanoic acid

C8H8F4N2O6 — CID 58616386

IUPAC3-[2-[(2-carboxy-2,2-difluoroacetyl)amino]ethylamino]-2,2-difluoro-3-oxopropanoic acid
SMILESO=C(O)C(F)(F)C(=O)NCCNC(=O)C(F)(F)C(=O)O
InChIInChI=1S/C8H8F4N2O6/c9-7(10,5(17)18)3(15)13-1-2-14-4(16)8(11,12)6(19)20/h1-2H2,(H,13,15)(H,14,16)(H,17,18)(H,19,20)
InChIKeySODKRYGPKYTLON-UHFFFAOYSA-N
MW304.15 g/mol
LogP-1.34
Rot. Bonds7

About 3-[2-[(2-carboxy-2,2-difluoroacetyl)amino]ethylamino]-2,2-difluoro-3-oxopropanoic acid

3-[2-[(2-carboxy-2,2-difluoroacetyl)amino]ethylamino]-2,2-difluoro-3-oxopropanoic acid (PubChem CID 58616386) has the molecular formula C8H8F4N2O6 and a molecular weight of 304.15 g/mol. Its IUPAC name is 3-[2-[(2-carboxy-2,2-difluoroacetyl)amino]ethylamino]-2,2-difluoro-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[2-[(2-carboxy-2,2-difluoroacetyl)amino]ethylamino]-2,2-difluoro-3-oxopropanoic acid
PubChem CID58616386
Molecular FormulaC8H8F4N2O6
Molecular Weight304.15 g/mol
Exact Mass304.03
IUPAC Name3-[2-[(2-carboxy-2,2-difluoroacetyl)amino]ethylamino]-2,2-difluoro-3-oxopropanoic acid
SMILESO=C(O)C(F)(F)C(=O)NCCNC(=O)C(F)(F)C(=O)O
InChIInChI=1S/C8H8F4N2O6/c9-7(10,5(17)18)3(15)13-1-2-14-4(16)8(11,12)6(19)20/h1-2H2,(H,13,15)(H,14,16)(H,17,18)(H,19,20)
InChIKeySODKRYGPKYTLON-UHFFFAOYSA-N
XLogP-1.34
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.15
LogP ≤ 5-1.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-carboxy-2,2-difluoroacetyl)amino]ethylamino]-2,2-difluoro-3-oxopropanoic acid?
The IUPAC name of 3-[2-[(2-carboxy-2,2-difluoroacetyl)amino]ethylamino]-2,2-difluoro-3-oxopropanoic acid (CID 58616386) is 3-[2-[(2-carboxy-2,2-difluoroacetyl)amino]ethylamino]-2,2-difluoro-3-oxopropanoic acid.
What is the SMILES notation for 3-[2-[(2-carboxy-2,2-difluoroacetyl)amino]ethylamino]-2,2-difluoro-3-oxopropanoic acid?
The canonical SMILES for 3-[2-[(2-carboxy-2,2-difluoroacetyl)amino]ethylamino]-2,2-difluoro-3-oxopropanoic acid is O=C(O)C(F)(F)C(=O)NCCNC(=O)C(F)(F)C(=O)O.
What is the InChIKey of 3-[2-[(2-carboxy-2,2-difluoroacetyl)amino]ethylamino]-2,2-difluoro-3-oxopropanoic acid?
The InChIKey is SODKRYGPKYTLON-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F4N2O6/c9-7(10,5(17)18)3(15)13-1-2-14-4(16)8(11,12)6(19)20/h1-2H2,(H,13,15)(H,14,16)(H,17,18)(H,19,20).
What are the key properties of 3-[2-[(2-carboxy-2,2-difluoroacetyl)amino]ethylamino]-2,2-difluoro-3-oxopropanoic acid?
3-[2-[(2-carboxy-2,2-difluoroacetyl)amino]ethylamino]-2,2-difluoro-3-oxopropanoic acid has a molecular weight of 304.15 g/mol, XLogP of -1.34, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-carboxy-2,2-difluoroacetyl)amino]ethylamino]-2,2-difluoro-3-oxopropanoic acid is sourced from PubChem (CID 58616386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).