2-[[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]methyl]butanoic acid

C9H15F3N2O3 — CID 79811364

IUPAC2-[[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]methyl]butanoic acid
SMILESCCC(CNC(=O)C(C)(N)C(F)(F)F)C(=O)O
InChIInChI=1S/C9H15F3N2O3/c1-3-5(6(15)16)4-14-7(17)8(2,13)9(10,11)12/h5H,3-4,13H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyCSQDZALCMYIDGM-UHFFFAOYSA-N
MW256.22 g/mol
LogP0.49
Rot. Bonds5

About 2-[[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]methyl]butanoic acid

2-[[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]methyl]butanoic acid (PubChem CID 79811364) has the molecular formula C9H15F3N2O3 and a molecular weight of 256.22 g/mol. Its IUPAC name is 2-[[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]methyl]butanoic acid
PubChem CID79811364
Molecular FormulaC9H15F3N2O3
Molecular Weight256.22 g/mol
Exact Mass256.10
IUPAC Name2-[[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]methyl]butanoic acid
SMILESCCC(CNC(=O)C(C)(N)C(F)(F)F)C(=O)O
InChIInChI=1S/C9H15F3N2O3/c1-3-5(6(15)16)4-14-7(17)8(2,13)9(10,11)12/h5H,3-4,13H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyCSQDZALCMYIDGM-UHFFFAOYSA-N
XLogP0.49
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(2-amino-2-phenylpropanoyl)amino]methyl]butanoic acid
CID 65224591
2-amino-3,3,3-trifluoro-2-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)propanamide
CID 114093542
2-amino-3,3,3-trifluoro-N-[2-(2-hydroxyethyl)pentyl]-2-methylpropanamide
CID 106116606
2-[[(2,2,2-trifluoroacetyl)amino]methyl]hexanoic acid;hydrochloride
CID 174636896
2-amino-3,3,3-trifluoro-2-methyl-N-propylpropanamide
CID 79789702
2-[[(2-amino-2-methylbutanoyl)amino]methyl]-4,4-dimethylpentanoic acid
CID 107475584
2-[[[(2R)-2-aminopropanoyl]amino]methyl]butanoic acid
CID 65224335
2-amino-3,3,3-trifluoro-2-methyl-N-pentan-2-ylpropanamide
CID 79790165
2-[(2-aminobutanoylamino)methyl]butanoic acid
CID 65224441
2-amino-3,3,3-trifluoro-2-methyl-N-(3-methylpentan-2-yl)propanamide
CID 79804770
2-[(2,2,3,3-tetrafluoropropylcarbamoylamino)methyl]butanoic acid
CID 114169813
2-ethyl-5,5-difluorohexanoic acid
CID 126844332

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]methyl]butanoic acid?
The IUPAC name of 2-[[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]methyl]butanoic acid (CID 79811364) is 2-[[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]methyl]butanoic acid.
What is the SMILES notation for 2-[[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]methyl]butanoic acid?
The canonical SMILES for 2-[[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]methyl]butanoic acid is CCC(CNC(=O)C(C)(N)C(F)(F)F)C(=O)O.
What is the InChIKey of 2-[[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]methyl]butanoic acid?
The InChIKey is CSQDZALCMYIDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O3/c1-3-5(6(15)16)4-14-7(17)8(2,13)9(10,11)12/h5H,3-4,13H2,1-2H3,(H,14,17)(H,15,16).
What are the key properties of 2-[[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]methyl]butanoic acid?
2-[[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]methyl]butanoic acid has a molecular weight of 256.22 g/mol, XLogP of 0.49, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]methyl]butanoic acid is sourced from PubChem (CID 79811364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).