2,2-difluoro-3-[[(E)-4-hydroxybut-2-enyl]amino]propanoic acid

C7H11F2NO3 — CID 165466406

IUPAC2,2-difluoro-3-[[(E)-4-hydroxybut-2-enyl]amino]propanoic acid
SMILESO=C(O)C(F)(F)CNC/C=C/CO
InChIInChI=1S/C7H11F2NO3/c8-7(9,6(12)13)5-10-3-1-2-4-11/h1-2,10-11H,3-5H2,(H,12,13)/b2-1+
InChIKeyMSRBAJOACSWYPL-OWOJBTEDSA-N
MW195.16 g/mol
LogP-0.16
Rot. Bonds6

About 2,2-difluoro-3-[[(E)-4-hydroxybut-2-enyl]amino]propanoic acid

2,2-difluoro-3-[[(E)-4-hydroxybut-2-enyl]amino]propanoic acid (PubChem CID 165466406) has the molecular formula C7H11F2NO3 and a molecular weight of 195.16 g/mol. Its IUPAC name is 2,2-difluoro-3-[[(E)-4-hydroxybut-2-enyl]amino]propanoic acid.

Molecular Properties

Compound Name2,2-difluoro-3-[[(E)-4-hydroxybut-2-enyl]amino]propanoic acid
PubChem CID165466406
Molecular FormulaC7H11F2NO3
Molecular Weight195.16 g/mol
Exact Mass195.07
IUPAC Name2,2-difluoro-3-[[(E)-4-hydroxybut-2-enyl]amino]propanoic acid
SMILESO=C(O)C(F)(F)CNC/C=C/CO
InChIInChI=1S/C7H11F2NO3/c8-7(9,6(12)13)5-10-3-1-2-4-11/h1-2,10-11H,3-5H2,(H,12,13)/b2-1+
InChIKeyMSRBAJOACSWYPL-OWOJBTEDSA-N
XLogP-0.16
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.16
LogP ≤ 5-0.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-[[(E)-4-hydroxybut-2-enyl]amino]propanoic acid?
The IUPAC name of 2,2-difluoro-3-[[(E)-4-hydroxybut-2-enyl]amino]propanoic acid (CID 165466406) is 2,2-difluoro-3-[[(E)-4-hydroxybut-2-enyl]amino]propanoic acid.
What is the SMILES notation for 2,2-difluoro-3-[[(E)-4-hydroxybut-2-enyl]amino]propanoic acid?
The canonical SMILES for 2,2-difluoro-3-[[(E)-4-hydroxybut-2-enyl]amino]propanoic acid is O=C(O)C(F)(F)CNC/C=C/CO.
What is the InChIKey of 2,2-difluoro-3-[[(E)-4-hydroxybut-2-enyl]amino]propanoic acid?
The InChIKey is MSRBAJOACSWYPL-OWOJBTEDSA-N. The full InChI is InChI=1S/C7H11F2NO3/c8-7(9,6(12)13)5-10-3-1-2-4-11/h1-2,10-11H,3-5H2,(H,12,13)/b2-1+.
What are the key properties of 2,2-difluoro-3-[[(E)-4-hydroxybut-2-enyl]amino]propanoic acid?
2,2-difluoro-3-[[(E)-4-hydroxybut-2-enyl]amino]propanoic acid has a molecular weight of 195.16 g/mol, XLogP of -0.16, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-[[(E)-4-hydroxybut-2-enyl]amino]propanoic acid is sourced from PubChem (CID 165466406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).