methyl (2S)-2-(4-hydroxyphenyl)-2-[(2,2,2-trifluoroacetyl)amino]acetate

C11H10F3NO4 — CID 2341928

IUPACmethyl (2S)-2-(4-hydroxyphenyl)-2-[(2,2,2-trifluoroacetyl)amino]acetate
SMILESCOC(=O)[C@@H](NC(=O)C(F)(F)F)c1ccc(O)cc1
InChIInChI=1S/C11H10F3NO4/c1-19-9(17)8(15-10(18)11(12,13)14)6-2-4-7(16)5-3-6/h2-5,8,16H,1H3,(H,15,18)/t8-/m0/s1
InChIKeyYCAJWXPIISMHEY-QMMMGPOBSA-N
MW277.20 g/mol
LogP1.28
Rot. Bonds3

About methyl (2S)-2-(4-hydroxyphenyl)-2-[(2,2,2-trifluoroacetyl)amino]acetate

methyl (2S)-2-(4-hydroxyphenyl)-2-[(2,2,2-trifluoroacetyl)amino]acetate (PubChem CID 2341928) has the molecular formula C11H10F3NO4 and a molecular weight of 277.20 g/mol. Its IUPAC name is methyl (2S)-2-(4-hydroxyphenyl)-2-[(2,2,2-trifluoroacetyl)amino]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-(4-hydroxyphenyl)-2-[(2,2,2-trifluoroacetyl)amino]acetate
PubChem CID2341928
Molecular FormulaC11H10F3NO4
Molecular Weight277.20 g/mol
Exact Mass277.06
IUPAC Namemethyl (2S)-2-(4-hydroxyphenyl)-2-[(2,2,2-trifluoroacetyl)amino]acetate
SMILESCOC(=O)[C@@H](NC(=O)C(F)(F)F)c1ccc(O)cc1
InChIInChI=1S/C11H10F3NO4/c1-19-9(17)8(15-10(18)11(12,13)14)6-2-4-7(16)5-3-6/h2-5,8,16H,1H3,(H,15,18)/t8-/m0/s1
InChIKeyYCAJWXPIISMHEY-QMMMGPOBSA-N
XLogP1.28
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.20
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-Acetyl-L-tyrosine
CID 68310
4-Hydroxyhippuric acid
CID 151012
Glycyl-L-tyrosine
CID 92829
L-Alanyl-L-tyrosine
CID 92946
N-Benzoyl-L-tyrosine ethyl ester
CID 77033
Tyr-Ala
CID 5496455
DL-Leu-DL-Tyr
CID 273262
Val-Tyr
CID 7009555
Isoleucyltyrosine
CID 342468
Lys-Tyr
CID 7021820
Potassium Caproyl Tyrosine
CID 71587774
Oleoyl Tyrosine
CID 52922062

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(4-hydroxyphenyl)-2-[(2,2,2-trifluoroacetyl)amino]acetate?
The IUPAC name of methyl (2S)-2-(4-hydroxyphenyl)-2-[(2,2,2-trifluoroacetyl)amino]acetate (CID 2341928) is methyl (2S)-2-(4-hydroxyphenyl)-2-[(2,2,2-trifluoroacetyl)amino]acetate.
What is the SMILES notation for methyl (2S)-2-(4-hydroxyphenyl)-2-[(2,2,2-trifluoroacetyl)amino]acetate?
The canonical SMILES for methyl (2S)-2-(4-hydroxyphenyl)-2-[(2,2,2-trifluoroacetyl)amino]acetate is COC(=O)[C@@H](NC(=O)C(F)(F)F)c1ccc(O)cc1.
What is the InChIKey of methyl (2S)-2-(4-hydroxyphenyl)-2-[(2,2,2-trifluoroacetyl)amino]acetate?
The InChIKey is YCAJWXPIISMHEY-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H10F3NO4/c1-19-9(17)8(15-10(18)11(12,13)14)6-2-4-7(16)5-3-6/h2-5,8,16H,1H3,(H,15,18)/t8-/m0/s1.
What are the key properties of methyl (2S)-2-(4-hydroxyphenyl)-2-[(2,2,2-trifluoroacetyl)amino]acetate?
methyl (2S)-2-(4-hydroxyphenyl)-2-[(2,2,2-trifluoroacetyl)amino]acetate has a molecular weight of 277.20 g/mol, XLogP of 1.28, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(4-hydroxyphenyl)-2-[(2,2,2-trifluoroacetyl)amino]acetate is sourced from PubChem (CID 2341928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).