2,2-difluoro-3-[(3-hydroxy-2-methylpropyl)amino]propanoic acid

C7H13F2NO3 — CID 165464133

IUPAC2,2-difluoro-3-[(3-hydroxy-2-methylpropyl)amino]propanoic acid
SMILESCC(CO)CNCC(F)(F)C(=O)O
InChIInChI=1S/C7H13F2NO3/c1-5(3-11)2-10-4-7(8,9)6(12)13/h5,10-11H,2-4H2,1H3,(H,12,13)
InChIKeyLCJANQOCFXIUJU-UHFFFAOYSA-N
MW197.18 g/mol
LogP-0.08
Rot. Bonds6

About 2,2-difluoro-3-[(3-hydroxy-2-methylpropyl)amino]propanoic acid

2,2-difluoro-3-[(3-hydroxy-2-methylpropyl)amino]propanoic acid (PubChem CID 165464133) has the molecular formula C7H13F2NO3 and a molecular weight of 197.18 g/mol. Its IUPAC name is 2,2-difluoro-3-[(3-hydroxy-2-methylpropyl)amino]propanoic acid.

Molecular Properties

Compound Name2,2-difluoro-3-[(3-hydroxy-2-methylpropyl)amino]propanoic acid
PubChem CID165464133
Molecular FormulaC7H13F2NO3
Molecular Weight197.18 g/mol
Exact Mass197.09
IUPAC Name2,2-difluoro-3-[(3-hydroxy-2-methylpropyl)amino]propanoic acid
SMILESCC(CO)CNCC(F)(F)C(=O)O
InChIInChI=1S/C7H13F2NO3/c1-5(3-11)2-10-4-7(8,9)6(12)13/h5,10-11H,2-4H2,1H3,(H,12,13)
InChIKeyLCJANQOCFXIUJU-UHFFFAOYSA-N
XLogP-0.08
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.18
LogP ≤ 5-0.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-[(3-hydroxy-2-methylpropyl)amino]propanoic acid?
The IUPAC name of 2,2-difluoro-3-[(3-hydroxy-2-methylpropyl)amino]propanoic acid (CID 165464133) is 2,2-difluoro-3-[(3-hydroxy-2-methylpropyl)amino]propanoic acid.
What is the SMILES notation for 2,2-difluoro-3-[(3-hydroxy-2-methylpropyl)amino]propanoic acid?
The canonical SMILES for 2,2-difluoro-3-[(3-hydroxy-2-methylpropyl)amino]propanoic acid is CC(CO)CNCC(F)(F)C(=O)O.
What is the InChIKey of 2,2-difluoro-3-[(3-hydroxy-2-methylpropyl)amino]propanoic acid?
The InChIKey is LCJANQOCFXIUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F2NO3/c1-5(3-11)2-10-4-7(8,9)6(12)13/h5,10-11H,2-4H2,1H3,(H,12,13).
What are the key properties of 2,2-difluoro-3-[(3-hydroxy-2-methylpropyl)amino]propanoic acid?
2,2-difluoro-3-[(3-hydroxy-2-methylpropyl)amino]propanoic acid has a molecular weight of 197.18 g/mol, XLogP of -0.08, 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-[(3-hydroxy-2-methylpropyl)amino]propanoic acid is sourced from PubChem (CID 165464133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).