methyl (2R,3S)-2-amino-4,4,4-trifluoro-3-hydroxy-3-phenylbutanoate

C11H12F3NO3 — CID 11021702

IUPACmethyl (2R,3S)-2-amino-4,4,4-trifluoro-3-hydroxy-3-phenylbutanoate
SMILESCOC(=O)[C@H](N)[C@@](O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C11H12F3NO3/c1-18-9(16)8(15)10(17,11(12,13)14)7-5-3-2-4-6-7/h2-6,8,17H,15H2,1H3/t8-,10-/m0/s1
InChIKeyPSJYWKITRZGMDP-WPRPVWTQSA-N
MW263.22 g/mol
LogP0.94
Rot. Bonds3

About methyl (2R,3S)-2-amino-4,4,4-trifluoro-3-hydroxy-3-phenylbutanoate

methyl (2R,3S)-2-amino-4,4,4-trifluoro-3-hydroxy-3-phenylbutanoate (PubChem CID 11021702) has the molecular formula C11H12F3NO3 and a molecular weight of 263.22 g/mol. Its IUPAC name is methyl (2R,3S)-2-amino-4,4,4-trifluoro-3-hydroxy-3-phenylbutanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-2-amino-4,4,4-trifluoro-3-hydroxy-3-phenylbutanoate
PubChem CID11021702
Molecular FormulaC11H12F3NO3
Molecular Weight263.22 g/mol
Exact Mass263.08
IUPAC Namemethyl (2R,3S)-2-amino-4,4,4-trifluoro-3-hydroxy-3-phenylbutanoate
SMILESCOC(=O)[C@H](N)[C@@](O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C11H12F3NO3/c1-18-9(16)8(15)10(17,11(12,13)14)7-5-3-2-4-6-7/h2-6,8,17H,15H2,1H3/t8-,10-/m0/s1
InChIKeyPSJYWKITRZGMDP-WPRPVWTQSA-N
XLogP0.94
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.22
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(betaR)-beta-Hydroxy-L-phenylalanine
CID 73562
DL-Phenylserine
CID 94134
rel-(betaS)-beta-Hydroxy-D-phenylalanine
CID 111178
3-Phenylserine
CID 12314153
(2S,3S)-2-azaniumyl-3-hydroxy-3-phenylpropanoate
CID 6919633
2-Amino-4,4,5,5,5-pentafluoro-3-hydroxy-3-phenylpentanoic acid
CID 5078510
Ethyl 2-amino-3-hydroxy-3-phenylpropanoate
CID 409208
(betaR)-beta-Methoxy-L-phenylalanine
CID 21139597
(2r,3r)-3-(21-Fluorophenyl)serine
CID 9990338
(2S)-2-Amino-3-(4-fluorophenyl)-3-hydroxypropanoic acid
CID 91974957
methyl (2S,3S)-2-azido-3-hydroxy-3-[2-(trifluoromethyl)phenyl]propanoate
CID 122375841
beta-(2-Trifluoromethylphenyl)serine
CID 129844060

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-2-amino-4,4,4-trifluoro-3-hydroxy-3-phenylbutanoate?
The IUPAC name of methyl (2R,3S)-2-amino-4,4,4-trifluoro-3-hydroxy-3-phenylbutanoate (CID 11021702) is methyl (2R,3S)-2-amino-4,4,4-trifluoro-3-hydroxy-3-phenylbutanoate.
What is the SMILES notation for methyl (2R,3S)-2-amino-4,4,4-trifluoro-3-hydroxy-3-phenylbutanoate?
The canonical SMILES for methyl (2R,3S)-2-amino-4,4,4-trifluoro-3-hydroxy-3-phenylbutanoate is COC(=O)[C@H](N)[C@@](O)(c1ccccc1)C(F)(F)F.
What is the InChIKey of methyl (2R,3S)-2-amino-4,4,4-trifluoro-3-hydroxy-3-phenylbutanoate?
The InChIKey is PSJYWKITRZGMDP-WPRPVWTQSA-N. The full InChI is InChI=1S/C11H12F3NO3/c1-18-9(16)8(15)10(17,11(12,13)14)7-5-3-2-4-6-7/h2-6,8,17H,15H2,1H3/t8-,10-/m0/s1.
What are the key properties of methyl (2R,3S)-2-amino-4,4,4-trifluoro-3-hydroxy-3-phenylbutanoate?
methyl (2R,3S)-2-amino-4,4,4-trifluoro-3-hydroxy-3-phenylbutanoate has a molecular weight of 263.22 g/mol, XLogP of 0.94, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-2-amino-4,4,4-trifluoro-3-hydroxy-3-phenylbutanoate is sourced from PubChem (CID 11021702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).