methyl 2-[pentan-2-yl-(2,2,2-trifluoroacetyl)amino]-3-phenylpropanoate

C17H22F3NO3 — CID 88975908

IUPACmethyl 2-[pentan-2-yl-(2,2,2-trifluoroacetyl)amino]-3-phenylpropanoate
SMILESCCCC(C)N(C(=O)C(F)(F)F)C(Cc1ccccc1)C(=O)OC
InChIInChI=1S/C17H22F3NO3/c1-4-8-12(2)21(16(23)17(18,19)20)14(15(22)24-3)11-13-9-6-5-7-10-13/h5-7,9-10,12,14H,4,8,11H2,1-3H3
InChIKeyLNLWBJIHZOWWHP-UHFFFAOYSA-N
MW345.36 g/mol
LogP3.35
Rot. Bonds7

About methyl 2-[pentan-2-yl-(2,2,2-trifluoroacetyl)amino]-3-phenylpropanoate

methyl 2-[pentan-2-yl-(2,2,2-trifluoroacetyl)amino]-3-phenylpropanoate (PubChem CID 88975908) has the molecular formula C17H22F3NO3 and a molecular weight of 345.36 g/mol. Its IUPAC name is methyl 2-[pentan-2-yl-(2,2,2-trifluoroacetyl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-[pentan-2-yl-(2,2,2-trifluoroacetyl)amino]-3-phenylpropanoate
PubChem CID88975908
Molecular FormulaC17H22F3NO3
Molecular Weight345.36 g/mol
Exact Mass345.16
IUPAC Namemethyl 2-[pentan-2-yl-(2,2,2-trifluoroacetyl)amino]-3-phenylpropanoate
SMILESCCCC(C)N(C(=O)C(F)(F)F)C(Cc1ccccc1)C(=O)OC
InChIInChI=1S/C17H22F3NO3/c1-4-8-12(2)21(16(23)17(18,19)20)14(15(22)24-3)11-13-9-6-5-7-10-13/h5-7,9-10,12,14H,4,8,11H2,1-3H3
InChIKeyLNLWBJIHZOWWHP-UHFFFAOYSA-N
XLogP3.35
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S)-2-[chloro-(2,2,2-trifluoroacetyl)amino]-3-(4-hydroxyphenyl)propanoate;hydrochloride
CID 141073623
methyl 2-methyl-3-phenylpropanoate
CID 11105919
methyl (2R)-2-[benzoyl(methyl)amino]-3-phenylpropanoate
CID 11781471
methyl 2-(dibenzylamino)-3-[4-[(dibenzylamino)methyl]phenyl]propanoate
CID 134946688
propyl 3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 11347207
dimethyl (2S,4S)-2-hydroxy-2-(2-methylbut-3-en-2-yl)-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate
CID 101069645
methyl (2R)-2-benzyl-3-methylbutanoate
CID 59852467
methyl (2R,3R)-2,3-dimethyl-4-phenylbutanoate
CID 170849387
methyl 2-benzyl-3-oxobutanoate
CID 10679785
trifluoro-[[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]boranuide
CID 154709711
methyl 2-[carbamoyl-[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]benzoate
CID 70351318
2-[ethyl(propylamino)amino]-3-phenylpropanoic acid
CID 67530430

Frequently Asked Questions

What is the IUPAC name of methyl 2-[pentan-2-yl-(2,2,2-trifluoroacetyl)amino]-3-phenylpropanoate?
The IUPAC name of methyl 2-[pentan-2-yl-(2,2,2-trifluoroacetyl)amino]-3-phenylpropanoate (CID 88975908) is methyl 2-[pentan-2-yl-(2,2,2-trifluoroacetyl)amino]-3-phenylpropanoate.
What is the SMILES notation for methyl 2-[pentan-2-yl-(2,2,2-trifluoroacetyl)amino]-3-phenylpropanoate?
The canonical SMILES for methyl 2-[pentan-2-yl-(2,2,2-trifluoroacetyl)amino]-3-phenylpropanoate is CCCC(C)N(C(=O)C(F)(F)F)C(Cc1ccccc1)C(=O)OC.
What is the InChIKey of methyl 2-[pentan-2-yl-(2,2,2-trifluoroacetyl)amino]-3-phenylpropanoate?
The InChIKey is LNLWBJIHZOWWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3NO3/c1-4-8-12(2)21(16(23)17(18,19)20)14(15(22)24-3)11-13-9-6-5-7-10-13/h5-7,9-10,12,14H,4,8,11H2,1-3H3.
What are the key properties of methyl 2-[pentan-2-yl-(2,2,2-trifluoroacetyl)amino]-3-phenylpropanoate?
methyl 2-[pentan-2-yl-(2,2,2-trifluoroacetyl)amino]-3-phenylpropanoate has a molecular weight of 345.36 g/mol, XLogP of 3.35, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[pentan-2-yl-(2,2,2-trifluoroacetyl)amino]-3-phenylpropanoate is sourced from PubChem (CID 88975908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).