2-[carboxymethyl-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetic acid

C8H8F3NO5 — CID 2389939

IUPAC2-[carboxymethyl-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetic acid
SMILESO=C(O)CN(/C=C/C(=O)C(F)(F)F)CC(=O)O
InChIInChI=1S/C8H8F3NO5/c9-8(10,11)5(13)1-2-12(3-6(14)15)4-7(16)17/h1-2H,3-4H2,(H,14,15)(H,16,17)/b2-1+
InChIKeyZMGALEHAOSHFFD-OWOJBTEDSA-N
MW255.15 g/mol
LogP0.10
Rot. Bonds6

About 2-[carboxymethyl-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetic acid

2-[carboxymethyl-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetic acid (PubChem CID 2389939) has the molecular formula C8H8F3NO5 and a molecular weight of 255.15 g/mol. Its IUPAC name is 2-[carboxymethyl-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetic acid
PubChem CID2389939
Molecular FormulaC8H8F3NO5
Molecular Weight255.15 g/mol
Exact Mass255.04
IUPAC Name2-[carboxymethyl-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetic acid
SMILESO=C(O)CN(/C=C/C(=O)C(F)(F)F)CC(=O)O
InChIInChI=1S/C8H8F3NO5/c9-8(10,11)5(13)1-2-12(3-6(14)15)4-7(16)17/h1-2H,3-4H2,(H,14,15)(H,16,17)/b2-1+
InChIKeyZMGALEHAOSHFFD-OWOJBTEDSA-N
XLogP0.10
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.15
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[methyl-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetic acid
CID 2333354
2-[carboxymethyl(2-hydroxyethenyl)amino]acetic acid
CID 158618990
2-[[(E)-2-[[(E)-2-[bis(carboxymethyl)amino]ethenyl]-(carboxymethyl)amino]ethenyl]-(carboxymethyl)amino]acetic acid
CID 15839164
1,1,1-trifluoro-4-hydroxybut-3-en-2-one
CID 28764950
2,2,2-trifluoro-N-phenyl-N-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]acetamide
CID 135009857
(E)-1,1,1-trifluoro-4-sulfanylbut-3-en-2-one
CID 88602335
3-[ethyl(2,2,2-trifluoroethyl)amino]prop-2-enoic acid
CID 79896869
4-ethoxy-1,1,1-trifluorobut-3-en-2-one
CID 159823844
(Z)-4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-1,1,1-trifluorobut-3-en-2-one
CID 5471823
3-[carboxymethyl-(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 82325823
(E)-1,1,1-trifluoro-4-methylsulfonylbut-3-en-2-one
CID 11424213
2-[carboxymethyl(2,2-diphosphonoethenyl)amino]acetic acid
CID 102326025

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetic acid (CID 2389939) is 2-[carboxymethyl-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetic acid is O=C(O)CN(/C=C/C(=O)C(F)(F)F)CC(=O)O.
What is the InChIKey of 2-[carboxymethyl-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetic acid?
The InChIKey is ZMGALEHAOSHFFD-OWOJBTEDSA-N. The full InChI is InChI=1S/C8H8F3NO5/c9-8(10,11)5(13)1-2-12(3-6(14)15)4-7(16)17/h1-2H,3-4H2,(H,14,15)(H,16,17)/b2-1+.
What are the key properties of 2-[carboxymethyl-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetic acid?
2-[carboxymethyl-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetic acid has a molecular weight of 255.15 g/mol, XLogP of 0.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetic acid is sourced from PubChem (CID 2389939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).