[4-(trifluoromethyl)phenyl]methyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate

C21H22F3NO3 — CID 42921228

IUPAC[4-(trifluoromethyl)phenyl]methyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
SMILESCC(C)C(NC(=O)Cc1ccccc1)C(=O)OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H22F3NO3/c1-14(2)19(25-18(26)12-15-6-4-3-5-7-15)20(27)28-13-16-8-10-17(11-9-16)21(22,23)24/h3-11,14,19H,12-13H2,1-2H3,(H,25,26)
InChIKeyABOPPKVCDOKLBB-UHFFFAOYSA-N
MW393.41 g/mol
LogP4.13
Rot. Bonds7

About [4-(trifluoromethyl)phenyl]methyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate

[4-(trifluoromethyl)phenyl]methyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate (PubChem CID 42921228) has the molecular formula C21H22F3NO3 and a molecular weight of 393.41 g/mol. Its IUPAC name is [4-(trifluoromethyl)phenyl]methyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate.

Molecular Properties

Compound Name[4-(trifluoromethyl)phenyl]methyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
PubChem CID42921228
Molecular FormulaC21H22F3NO3
Molecular Weight393.41 g/mol
Exact Mass393.16
IUPAC Name[4-(trifluoromethyl)phenyl]methyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
SMILESCC(C)C(NC(=O)Cc1ccccc1)C(=O)OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H22F3NO3/c1-14(2)19(25-18(26)12-15-6-4-3-5-7-15)20(27)28-13-16-8-10-17(11-9-16)21(22,23)24/h3-11,14,19H,12-13H2,1-2H3,(H,25,26)
InChIKeyABOPPKVCDOKLBB-UHFFFAOYSA-N
XLogP4.13
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-bromophenyl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 8848053
(4-nitrophenyl)methyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 78765354
ethyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 15061670
3-methyl-2-[[4-(trifluoromethyl)phenyl]methoxycarbonylamino]butanoic acid
CID 165413281
(3-bromophenyl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 7573218
benzyl (2S)-2-benzamido-3-methylbutanoate
CID 689908
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 8848214
(2S)-3-methyl-2-[[1,1,1-trifluoro-4-[[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]-4-oxobutan-2-yl]amino]butanoic acid
CID 11318966
benzyl (2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutanoate
CID 165166794
pyridin-4-ylmethyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 90470317
(4,6-diamino-1,3,5-triazin-2-yl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 8848347
benzyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoate
CID 10715444

Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)phenyl]methyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate?
The IUPAC name of [4-(trifluoromethyl)phenyl]methyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate (CID 42921228) is [4-(trifluoromethyl)phenyl]methyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate.
What is the SMILES notation for [4-(trifluoromethyl)phenyl]methyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate?
The canonical SMILES for [4-(trifluoromethyl)phenyl]methyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate is CC(C)C(NC(=O)Cc1ccccc1)C(=O)OCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [4-(trifluoromethyl)phenyl]methyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate?
The InChIKey is ABOPPKVCDOKLBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO3/c1-14(2)19(25-18(26)12-15-6-4-3-5-7-15)20(27)28-13-16-8-10-17(11-9-16)21(22,23)24/h3-11,14,19H,12-13H2,1-2H3,(H,25,26).
What are the key properties of [4-(trifluoromethyl)phenyl]methyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate?
[4-(trifluoromethyl)phenyl]methyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate has a molecular weight of 393.41 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)phenyl]methyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate is sourced from PubChem (CID 42921228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).