1-(1-methoxyethyl)-3,5-bis(trifluoromethyl)benzene;2-methyl-3-oxo-3-(1-phenylethylamino)propanoic acid

C23H25F6NO4 — CID 142244103

IUPAC1-(1-methoxyethyl)-3,5-bis(trifluoromethyl)benzene;2-methyl-3-oxo-3-(1-phenylethylamino)propanoic acid
SMILESCC(C(=O)O)C(=O)NC(C)c1ccccc1.COC(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H15NO3.C11H10F6O/c1-8(12(15)16)11(14)13-9(2)10-6-4-3-5-7-10;1-6(18-2)7-3-8(10(12,13)14)5-9(4-7)11(15,16)17/h3-9H,1-2H3,(H,13,14)(H,15,16);3-6H,1-2H3
InChIKeyMQAQEPXSBVKDCI-UHFFFAOYSA-N
MW493.44 g/mol
LogP6.02
Rot. Bonds6

About 1-(1-methoxyethyl)-3,5-bis(trifluoromethyl)benzene;2-methyl-3-oxo-3-(1-phenylethylamino)propanoic acid

1-(1-methoxyethyl)-3,5-bis(trifluoromethyl)benzene;2-methyl-3-oxo-3-(1-phenylethylamino)propanoic acid (PubChem CID 142244103) has the molecular formula C23H25F6NO4 and a molecular weight of 493.44 g/mol. Its IUPAC name is 1-(1-methoxyethyl)-3,5-bis(trifluoromethyl)benzene;2-methyl-3-oxo-3-(1-phenylethylamino)propanoic acid.

Molecular Properties

Compound Name1-(1-methoxyethyl)-3,5-bis(trifluoromethyl)benzene;2-methyl-3-oxo-3-(1-phenylethylamino)propanoic acid
PubChem CID142244103
Molecular FormulaC23H25F6NO4
Molecular Weight493.44 g/mol
Exact Mass493.17
IUPAC Name1-(1-methoxyethyl)-3,5-bis(trifluoromethyl)benzene;2-methyl-3-oxo-3-(1-phenylethylamino)propanoic acid
SMILESCC(C(=O)O)C(=O)NC(C)c1ccccc1.COC(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H15NO3.C11H10F6O/c1-8(12(15)16)11(14)13-9(2)10-6-4-3-5-7-10;1-6(18-2)7-3-8(10(12,13)14)5-9(4-7)11(15,16)17/h3-9H,1-2H3,(H,13,14)(H,15,16);3-6H,1-2H3
InChIKeyMQAQEPXSBVKDCI-UHFFFAOYSA-N
XLogP6.02
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.44
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

benzyl (2R)-2-fluoro-2-[(S)-(4-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-methyl-3-oxopentanoate
CID 135064079
Boc-bAla(2-Cbz,3S-Ph(3-CF3))-OBn
CID 139260868
benzyl N-[1-[[2-(benzylcarbamoyl)-3-methylbutanoyl]amino]-2,2-difluoro-3-hydroxy-6-methylheptan-4-yl]carbamate
CID 14720043
benzyl N-[1-[[3-(benzylamino)-2-methyl-3-oxopropanoyl]amino]-2,2-difluoro-3-hydroxy-6-methylheptan-4-yl]carbamate
CID 14720067
benzyl N-[1-[[3-(benzylamino)-3-oxopropanoyl]amino]-2,2-difluoro-3-hydroxy-6-methylheptan-4-yl]carbamate
CID 14720073
benzyl N-(5-acetamido-4,4-difluoro-3-hydroxy-1-phenylpentan-2-yl)carbamate
CID 14720097
benzyl N-[5-[[2-(benzylcarbamoyl)-3-methylbutanoyl]amino]-1-cyclohexyl-4,4-difluoro-3-hydroxypentan-2-yl]carbamate
CID 14720124
benzyl 3-[[(3R,4S)-4-amino-2,2-difluoro-3-hydroxy-5-phenylpentanoyl]amino]propanoate;hydrochloride
CID 18391674
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[(2,4-difluorophenyl)methoxy]propanamide
CID 57511783
ethyl (5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-5-phenyl-1H-pyrrole-3-carboxylate
CID 58718527
benzyl (2S)-2-[[(4S)-2,2-difluoro-3-hydroxy-4-methylheptanoyl]amino]-3-phenylpropanoate
CID 59356428
Benzyl 2-[2-[2-(hydroxymethyl)-2-methyl-3-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]propoxy]carbonyloxypropanoyloxy]propanoate
CID 59608855

Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxyethyl)-3,5-bis(trifluoromethyl)benzene;2-methyl-3-oxo-3-(1-phenylethylamino)propanoic acid?
The IUPAC name of 1-(1-methoxyethyl)-3,5-bis(trifluoromethyl)benzene;2-methyl-3-oxo-3-(1-phenylethylamino)propanoic acid (CID 142244103) is 1-(1-methoxyethyl)-3,5-bis(trifluoromethyl)benzene;2-methyl-3-oxo-3-(1-phenylethylamino)propanoic acid.
What is the SMILES notation for 1-(1-methoxyethyl)-3,5-bis(trifluoromethyl)benzene;2-methyl-3-oxo-3-(1-phenylethylamino)propanoic acid?
The canonical SMILES for 1-(1-methoxyethyl)-3,5-bis(trifluoromethyl)benzene;2-methyl-3-oxo-3-(1-phenylethylamino)propanoic acid is CC(C(=O)O)C(=O)NC(C)c1ccccc1.COC(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-(1-methoxyethyl)-3,5-bis(trifluoromethyl)benzene;2-methyl-3-oxo-3-(1-phenylethylamino)propanoic acid?
The InChIKey is MQAQEPXSBVKDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3.C11H10F6O/c1-8(12(15)16)11(14)13-9(2)10-6-4-3-5-7-10;1-6(18-2)7-3-8(10(12,13)14)5-9(4-7)11(15,16)17/h3-9H,1-2H3,(H,13,14)(H,15,16);3-6H,1-2H3.
What are the key properties of 1-(1-methoxyethyl)-3,5-bis(trifluoromethyl)benzene;2-methyl-3-oxo-3-(1-phenylethylamino)propanoic acid?
1-(1-methoxyethyl)-3,5-bis(trifluoromethyl)benzene;2-methyl-3-oxo-3-(1-phenylethylamino)propanoic acid has a molecular weight of 493.44 g/mol, XLogP of 6.02, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxyethyl)-3,5-bis(trifluoromethyl)benzene;2-methyl-3-oxo-3-(1-phenylethylamino)propanoic acid is sourced from PubChem (CID 142244103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).