2-amino-3-oxo-3-phenylmethoxy-2-[[3-(trifluoromethyl)phenyl]methyl]propanoic acid

C18H16F3NO4 — CID 169488153

IUPAC2-amino-3-oxo-3-phenylmethoxy-2-[[3-(trifluoromethyl)phenyl]methyl]propanoic acid
SMILESNC(Cc1cccc(C(F)(F)F)c1)(C(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C18H16F3NO4/c19-18(20,21)14-8-4-7-13(9-14)10-17(22,15(23)24)16(25)26-11-12-5-2-1-3-6-12/h1-9H,10-11,22H2,(H,23,24)
InChIKeyUVWVVTIIGZHRRJ-UHFFFAOYSA-N
MW367.32 g/mol
LogP2.77
Rot. Bonds6

About 2-amino-3-oxo-3-phenylmethoxy-2-[[3-(trifluoromethyl)phenyl]methyl]propanoic acid

2-amino-3-oxo-3-phenylmethoxy-2-[[3-(trifluoromethyl)phenyl]methyl]propanoic acid (PubChem CID 169488153) has the molecular formula C18H16F3NO4 and a molecular weight of 367.32 g/mol. Its IUPAC name is 2-amino-3-oxo-3-phenylmethoxy-2-[[3-(trifluoromethyl)phenyl]methyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-oxo-3-phenylmethoxy-2-[[3-(trifluoromethyl)phenyl]methyl]propanoic acid
PubChem CID169488153
Molecular FormulaC18H16F3NO4
Molecular Weight367.32 g/mol
Exact Mass367.10
IUPAC Name2-amino-3-oxo-3-phenylmethoxy-2-[[3-(trifluoromethyl)phenyl]methyl]propanoic acid
SMILESNC(Cc1cccc(C(F)(F)F)c1)(C(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C18H16F3NO4/c19-18(20,21)14-8-4-7-13(9-14)10-17(22,15(23)24)16(25)26-11-12-5-2-1-3-6-12/h1-9H,10-11,22H2,(H,23,24)
InChIKeyUVWVVTIIGZHRRJ-UHFFFAOYSA-N
XLogP2.77
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.32
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dibenzyl 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate
CID 10503338
2-amino-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-oxo-3-phenylmethoxypropanoic acid
CID 174531027
benzyl 2,2,3,3-tetrafluoro-3-phenylpropanoate
CID 118000580
benzyl N-[3-(trifluoromethyl)phenyl]carbamate
CID 5201332
2-amino-3-butoxy-2-[(3-hydroxyphenyl)methyl]-3-oxopropanoic acid
CID 151679452
[3-(trifluoromethyl)phenyl]methyl 3-aminobenzoate
CID 60665378
2-[phenylmethoxycarbonyl(propyl)amino]-2-[3-(trifluoromethyl)phenyl]propanoic acid
CID 113235778
benzyl 2-amino-2-phenylpropanoate
CID 54322564
(2S)-2-amino-2-(1H-imidazol-2-ylmethyl)-3-oxo-3-phenylmethoxypropanoic acid
CID 151949321
[3,5-bis(trifluoromethyl)phenyl]methyl benzoate
CID 529787
diethyl 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate
CID 53401794
(2S)-2-amino-2-(1H-indol-3-ylmethyl)-3-oxo-3-phenylmethoxypropanoic acid
CID 57089143

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-oxo-3-phenylmethoxy-2-[[3-(trifluoromethyl)phenyl]methyl]propanoic acid?
The IUPAC name of 2-amino-3-oxo-3-phenylmethoxy-2-[[3-(trifluoromethyl)phenyl]methyl]propanoic acid (CID 169488153) is 2-amino-3-oxo-3-phenylmethoxy-2-[[3-(trifluoromethyl)phenyl]methyl]propanoic acid.
What is the SMILES notation for 2-amino-3-oxo-3-phenylmethoxy-2-[[3-(trifluoromethyl)phenyl]methyl]propanoic acid?
The canonical SMILES for 2-amino-3-oxo-3-phenylmethoxy-2-[[3-(trifluoromethyl)phenyl]methyl]propanoic acid is NC(Cc1cccc(C(F)(F)F)c1)(C(=O)O)C(=O)OCc1ccccc1.
What is the InChIKey of 2-amino-3-oxo-3-phenylmethoxy-2-[[3-(trifluoromethyl)phenyl]methyl]propanoic acid?
The InChIKey is UVWVVTIIGZHRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO4/c19-18(20,21)14-8-4-7-13(9-14)10-17(22,15(23)24)16(25)26-11-12-5-2-1-3-6-12/h1-9H,10-11,22H2,(H,23,24).
What are the key properties of 2-amino-3-oxo-3-phenylmethoxy-2-[[3-(trifluoromethyl)phenyl]methyl]propanoic acid?
2-amino-3-oxo-3-phenylmethoxy-2-[[3-(trifluoromethyl)phenyl]methyl]propanoic acid has a molecular weight of 367.32 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-oxo-3-phenylmethoxy-2-[[3-(trifluoromethyl)phenyl]methyl]propanoic acid is sourced from PubChem (CID 169488153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).