(2S)-2-(N-methoxyanilino)-3,3-diphenylpropanoic acid;methyl 2,2,2-trifluoroacetate

C25H24F3NO5 — CID 161261137

IUPAC(2S)-2-(N-methoxyanilino)-3,3-diphenylpropanoic acid;methyl 2,2,2-trifluoroacetate
SMILESCOC(=O)C(F)(F)F.CON(c1ccccc1)[C@H](C(=O)O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H21NO3.C3H3F3O2/c1-26-23(19-15-9-4-10-16-19)21(22(24)25)20(17-11-5-2-6-12-17)18-13-7-3-8-14-18;1-8-2(7)3(4,5)6/h2-16,20-21H,1H3,(H,24,25);1H3/t21-;/m0./s1
InChIKeyVCOHRDYNEFCDBZ-BOXHHOBZSA-N
MW475.46 g/mol
LogP5.06
Rot. Bonds7

About (2S)-2-(N-methoxyanilino)-3,3-diphenylpropanoic acid;methyl 2,2,2-trifluoroacetate

(2S)-2-(N-methoxyanilino)-3,3-diphenylpropanoic acid;methyl 2,2,2-trifluoroacetate (PubChem CID 161261137) has the molecular formula C25H24F3NO5 and a molecular weight of 475.46 g/mol. Its IUPAC name is (2S)-2-(N-methoxyanilino)-3,3-diphenylpropanoic acid;methyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(2S)-2-(N-methoxyanilino)-3,3-diphenylpropanoic acid;methyl 2,2,2-trifluoroacetate
PubChem CID161261137
Molecular FormulaC25H24F3NO5
Molecular Weight475.46 g/mol
Exact Mass475.16
IUPAC Name(2S)-2-(N-methoxyanilino)-3,3-diphenylpropanoic acid;methyl 2,2,2-trifluoroacetate
SMILESCOC(=O)C(F)(F)F.CON(c1ccccc1)[C@H](C(=O)O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H21NO3.C3H3F3O2/c1-26-23(19-15-9-4-10-16-19)21(22(24)25)20(17-11-5-2-6-12-17)18-13-7-3-8-14-18;1-8-2(7)3(4,5)6/h2-16,20-21H,1H3,(H,24,25);1H3/t21-;/m0./s1
InChIKeyVCOHRDYNEFCDBZ-BOXHHOBZSA-N
XLogP5.06
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.46
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(N-methoxyanilino)propanoic acid
CID 54118972
2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-diphenylpropanoic acid
CID 18352705
[1-amino-3-[4-(dimethylamino)phenyl]-1-oxo-3-phenylpropan-2-yl] 2,2,2-trifluoroacetate
CID 143116125
methyl (2S,3S)-2,3-dihydroxy-2-methyl-3-phenylpropanoate
CID 13435156
(2,2-diphenylacetyl) 2,2,2-trifluoroacetate
CID 90806086
methyl 2-cyclopropyl-2-phenylpropanoate
CID 131845988
N,N-diphenylaniline;2,2,2-trifluoroacetic acid
CID 162535406
methyl 2-fluoro-2,2-diphenylacetate
CID 13222568
[methyl(phenyl)-λ3-iodanyl] 2,2,2-trifluoroacetate
CID 160746354
[iodo(phenyl)methyl] 2,2,2-trifluoroacetate
CID 69442009
methyl 2-(N-(2-methoxyacetyl)anilino)-2-methylpropanoate
CID 141001456
methyl 2-phenyl-2-(trifluoromethylsulfonyloxy)acetate
CID 14104123

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(N-methoxyanilino)-3,3-diphenylpropanoic acid;methyl 2,2,2-trifluoroacetate?
The IUPAC name of (2S)-2-(N-methoxyanilino)-3,3-diphenylpropanoic acid;methyl 2,2,2-trifluoroacetate (CID 161261137) is (2S)-2-(N-methoxyanilino)-3,3-diphenylpropanoic acid;methyl 2,2,2-trifluoroacetate.
What is the SMILES notation for (2S)-2-(N-methoxyanilino)-3,3-diphenylpropanoic acid;methyl 2,2,2-trifluoroacetate?
The canonical SMILES for (2S)-2-(N-methoxyanilino)-3,3-diphenylpropanoic acid;methyl 2,2,2-trifluoroacetate is COC(=O)C(F)(F)F.CON(c1ccccc1)[C@H](C(=O)O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S)-2-(N-methoxyanilino)-3,3-diphenylpropanoic acid;methyl 2,2,2-trifluoroacetate?
The InChIKey is VCOHRDYNEFCDBZ-BOXHHOBZSA-N. The full InChI is InChI=1S/C22H21NO3.C3H3F3O2/c1-26-23(19-15-9-4-10-16-19)21(22(24)25)20(17-11-5-2-6-12-17)18-13-7-3-8-14-18;1-8-2(7)3(4,5)6/h2-16,20-21H,1H3,(H,24,25);1H3/t21-;/m0./s1.
What are the key properties of (2S)-2-(N-methoxyanilino)-3,3-diphenylpropanoic acid;methyl 2,2,2-trifluoroacetate?
(2S)-2-(N-methoxyanilino)-3,3-diphenylpropanoic acid;methyl 2,2,2-trifluoroacetate has a molecular weight of 475.46 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(N-methoxyanilino)-3,3-diphenylpropanoic acid;methyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 161261137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).