2-[(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)amino]butanoic acid

C13H14F3NO4 — CID 166390672

IUPAC2-[(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)amino]butanoic acid
SMILESCCC(NC(=O)C(O)(c1ccccc1)C(F)(F)F)C(=O)O
InChIInChI=1S/C13H14F3NO4/c1-2-9(10(18)19)17-11(20)12(21,13(14,15)16)8-6-4-3-5-7-8/h3-7,9,21H,2H2,1H3,(H,17,20)(H,18,19)
InChIKeyFYNAGXWDVCAFSJ-UHFFFAOYSA-N
MW305.25 g/mol
LogP1.42
Rot. Bonds5

About 2-[(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)amino]butanoic acid

2-[(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)amino]butanoic acid (PubChem CID 166390672) has the molecular formula C13H14F3NO4 and a molecular weight of 305.25 g/mol. Its IUPAC name is 2-[(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)amino]butanoic acid.

Molecular Properties

Compound Name2-[(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)amino]butanoic acid
PubChem CID166390672
Molecular FormulaC13H14F3NO4
Molecular Weight305.25 g/mol
Exact Mass305.09
IUPAC Name2-[(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)amino]butanoic acid
SMILESCCC(NC(=O)C(O)(c1ccccc1)C(F)(F)F)C(=O)O
InChIInChI=1S/C13H14F3NO4/c1-2-9(10(18)19)17-11(20)12(21,13(14,15)16)8-6-4-3-5-7-8/h3-7,9,21H,2H2,1H3,(H,17,20)(H,18,19)
InChIKeyFYNAGXWDVCAFSJ-UHFFFAOYSA-N
XLogP1.42
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.25
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)amino]butanoic acid?
The IUPAC name of 2-[(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)amino]butanoic acid (CID 166390672) is 2-[(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)amino]butanoic acid.
What is the SMILES notation for 2-[(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)amino]butanoic acid?
The canonical SMILES for 2-[(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)amino]butanoic acid is CCC(NC(=O)C(O)(c1ccccc1)C(F)(F)F)C(=O)O.
What is the InChIKey of 2-[(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)amino]butanoic acid?
The InChIKey is FYNAGXWDVCAFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO4/c1-2-9(10(18)19)17-11(20)12(21,13(14,15)16)8-6-4-3-5-7-8/h3-7,9,21H,2H2,1H3,(H,17,20)(H,18,19).
What are the key properties of 2-[(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)amino]butanoic acid?
2-[(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)amino]butanoic acid has a molecular weight of 305.25 g/mol, XLogP of 1.42, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)amino]butanoic acid is sourced from PubChem (CID 166390672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).