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

C9H15F3N2O3 — CID 79810807

IUPAC3-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)C(C)(N)C(F)(F)F
InChIInChI=1S/C9H15F3N2O3/c1-7(2,4-5(15)16)14-6(17)8(3,13)9(10,11)12/h4,13H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyJMUYDAVCBPUEAB-UHFFFAOYSA-N
MW256.22 g/mol
LogP0.64
Rot. Bonds4

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

3-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-3-methylbutanoic acid (PubChem CID 79810807) has the molecular formula C9H15F3N2O3 and a molecular weight of 256.22 g/mol. Its IUPAC name is 3-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-3-methylbutanoic acid
PubChem CID79810807
Molecular FormulaC9H15F3N2O3
Molecular Weight256.22 g/mol
Exact Mass256.10
IUPAC Name3-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)C(C)(N)C(F)(F)F
InChIInChI=1S/C9H15F3N2O3/c1-7(2,4-5(15)16)14-6(17)8(3,13)9(10,11)12/h4,13H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyJMUYDAVCBPUEAB-UHFFFAOYSA-N
XLogP0.64
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,2-Difluoropropanoylamino)-2-methylbutanoic acid
CID 167170355
3-[(2-Aminoacetyl)amino]-3-methylbutanoic acid
CID 306111
3-Methyl-3-(trifluoroacetamido)butanoic acid
CID 64670942
3-Methyl-3-(3,3,3-trifluoropropanoylamino)butanoic acid
CID 64673267
2,2,3-Trimethyl-3-(trifluoroacetamido)butanoic acid
CID 65261461
2,2,3-Trimethyl-3-(3,3,3-trifluoropropanoylamino)butanoic acid
CID 65261708
3-Methyl-3-(4,4,4-trifluorobutanoylamino)butanoic acid
CID 65710893
2,2,3-Trimethyl-3-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]butanoic acid
CID 79260930
3-Methyl-3-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]butanoic acid
CID 79261103
2-Methyl-2-(3,3,3-trifluoropropanoylamino)butanoic acid
CID 79793659
2-[(2-Amino-2-methylpropanoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79798395
2-[(2-Amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-2-ethylbutanoic acid
CID 79803461

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-3-methylbutanoic acid?
The IUPAC name of 3-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-3-methylbutanoic acid (CID 79810807) is 3-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 3-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 3-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-3-methylbutanoic acid is CC(C)(CC(=O)O)NC(=O)C(C)(N)C(F)(F)F.
What is the InChIKey of 3-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-3-methylbutanoic acid?
The InChIKey is JMUYDAVCBPUEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O3/c1-7(2,4-5(15)16)14-6(17)8(3,13)9(10,11)12/h4,13H2,1-3H3,(H,14,17)(H,15,16).
What are the key properties of 3-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-3-methylbutanoic acid?
3-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-3-methylbutanoic acid has a molecular weight of 256.22 g/mol, XLogP of 0.64, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 79810807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).