3-phosphono-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid

C5H7F3NO6P — CID 22404055

IUPAC3-phosphono-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid
SMILESO=C(O)C(CP(=O)(O)O)NC(=O)C(F)(F)F
InChIInChI=1S/C5H7F3NO6P/c6-5(7,8)4(12)9-2(3(10)11)1-16(13,14)15/h2H,1H2,(H,9,12)(H,10,11)(H2,13,14,15)
InChIKeyHLLLGTQZZMTJCI-UHFFFAOYSA-N
MW265.08 g/mol
LogP-0.70
Rot. Bonds4

About 3-phosphono-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid

3-phosphono-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid (PubChem CID 22404055) has the molecular formula C5H7F3NO6P and a molecular weight of 265.08 g/mol. Its IUPAC name is 3-phosphono-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid.

Molecular Properties

Compound Name3-phosphono-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid
PubChem CID22404055
Molecular FormulaC5H7F3NO6P
Molecular Weight265.08 g/mol
Exact Mass265.00
IUPAC Name3-phosphono-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid
SMILESO=C(O)C(CP(=O)(O)O)NC(=O)C(F)(F)F
InChIInChI=1S/C5H7F3NO6P/c6-5(7,8)4(12)9-2(3(10)11)1-16(13,14)15/h2H,1H2,(H,9,12)(H,10,11)(H2,13,14,15)
InChIKeyHLLLGTQZZMTJCI-UHFFFAOYSA-N
XLogP-0.70
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.08
LogP ≤ 5-0.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-phosphono-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid?
The IUPAC name of 3-phosphono-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid (CID 22404055) is 3-phosphono-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid.
What is the SMILES notation for 3-phosphono-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid?
The canonical SMILES for 3-phosphono-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid is O=C(O)C(CP(=O)(O)O)NC(=O)C(F)(F)F.
What is the InChIKey of 3-phosphono-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid?
The InChIKey is HLLLGTQZZMTJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F3NO6P/c6-5(7,8)4(12)9-2(3(10)11)1-16(13,14)15/h2H,1H2,(H,9,12)(H,10,11)(H2,13,14,15).
What are the key properties of 3-phosphono-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid?
3-phosphono-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid has a molecular weight of 265.08 g/mol, XLogP of -0.70, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phosphono-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid is sourced from PubChem (CID 22404055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).