benzyl (2S)-2-hydroxy-3-[3-[2-(trifluoromethoxy)phenyl]propanoylamino]propanoate

C20H20F3NO5 — CID 97255894

IUPACbenzyl (2S)-2-hydroxy-3-[3-[2-(trifluoromethoxy)phenyl]propanoylamino]propanoate
SMILESO=C(CCc1ccccc1OC(F)(F)F)NC[C@H](O)C(=O)OCc1ccccc1
InChIInChI=1S/C20H20F3NO5/c21-20(22,23)29-17-9-5-4-8-15(17)10-11-18(26)24-12-16(25)19(27)28-13-14-6-2-1-3-7-14/h1-9,16,25H,10-13H2,(H,24,26)/t16-/m0/s1
InChIKeyMCQKKFIQMOQQHS-INIZCTEOSA-N
MW411.38 g/mol
LogP2.74
Rot. Bonds9

About benzyl (2S)-2-hydroxy-3-[3-[2-(trifluoromethoxy)phenyl]propanoylamino]propanoate

benzyl (2S)-2-hydroxy-3-[3-[2-(trifluoromethoxy)phenyl]propanoylamino]propanoate (PubChem CID 97255894) has the molecular formula C20H20F3NO5 and a molecular weight of 411.38 g/mol. Its IUPAC name is benzyl (2S)-2-hydroxy-3-[3-[2-(trifluoromethoxy)phenyl]propanoylamino]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-hydroxy-3-[3-[2-(trifluoromethoxy)phenyl]propanoylamino]propanoate
PubChem CID97255894
Molecular FormulaC20H20F3NO5
Molecular Weight411.38 g/mol
Exact Mass411.13
IUPAC Namebenzyl (2S)-2-hydroxy-3-[3-[2-(trifluoromethoxy)phenyl]propanoylamino]propanoate
SMILESO=C(CCc1ccccc1OC(F)(F)F)NC[C@H](O)C(=O)OCc1ccccc1
InChIInChI=1S/C20H20F3NO5/c21-20(22,23)29-17-9-5-4-8-15(17)10-11-18(26)24-12-16(25)19(27)28-13-14-6-2-1-3-7-14/h1-9,16,25H,10-13H2,(H,24,26)/t16-/m0/s1
InChIKeyMCQKKFIQMOQQHS-INIZCTEOSA-N
XLogP2.74
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.38
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-amino-2-phenylethyl)-3-[2-(trifluoromethoxy)phenyl]propanamide;hydrochloride
CID 119529048
benzyl 3-(4-aminobutanoylamino)-2-hydroxypropanoate
CID 150423836
4-[2-[3-[2-(trifluoromethoxy)phenyl]propanoylamino]ethyl]benzoic acid
CID 119168879
2-[2-[3-[2-(trifluoromethoxy)phenyl]propanoylamino]ethylsulfanyl]acetic acid
CID 119242544
3-(4-sulfamoylphenyl)-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide
CID 34554888
(2S)-3-[3-(2-aminophenyl)propanoylamino]-2-hydroxypropanoic acid
CID 107835782
2-hydroxy-3-[[2-(trifluoromethoxy)phenyl]methylamino]propanamide
CID 106170862
methyl 2-hydroxy-3-[(2-phenylmethoxyacetyl)amino]propanoate
CID 103957951
3-amino-2-methyl-N-[2-[2-(trifluoromethoxy)phenyl]ethyl]butanamide;hydrochloride
CID 120502341
benzyl 3-[2-hydroxy-6-(trifluoromethoxy)phenyl]propanoate
CID 175330261
3-[methyl-[3-[2-(trifluoromethoxy)phenyl]propanoyl]amino]propanoic acid
CID 119233204
3-(3,4-dimethoxyphenyl)-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide
CID 34322367

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-hydroxy-3-[3-[2-(trifluoromethoxy)phenyl]propanoylamino]propanoate?
The IUPAC name of benzyl (2S)-2-hydroxy-3-[3-[2-(trifluoromethoxy)phenyl]propanoylamino]propanoate (CID 97255894) is benzyl (2S)-2-hydroxy-3-[3-[2-(trifluoromethoxy)phenyl]propanoylamino]propanoate.
What is the SMILES notation for benzyl (2S)-2-hydroxy-3-[3-[2-(trifluoromethoxy)phenyl]propanoylamino]propanoate?
The canonical SMILES for benzyl (2S)-2-hydroxy-3-[3-[2-(trifluoromethoxy)phenyl]propanoylamino]propanoate is O=C(CCc1ccccc1OC(F)(F)F)NC[C@H](O)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-hydroxy-3-[3-[2-(trifluoromethoxy)phenyl]propanoylamino]propanoate?
The InChIKey is MCQKKFIQMOQQHS-INIZCTEOSA-N. The full InChI is InChI=1S/C20H20F3NO5/c21-20(22,23)29-17-9-5-4-8-15(17)10-11-18(26)24-12-16(25)19(27)28-13-14-6-2-1-3-7-14/h1-9,16,25H,10-13H2,(H,24,26)/t16-/m0/s1.
What are the key properties of benzyl (2S)-2-hydroxy-3-[3-[2-(trifluoromethoxy)phenyl]propanoylamino]propanoate?
benzyl (2S)-2-hydroxy-3-[3-[2-(trifluoromethoxy)phenyl]propanoylamino]propanoate has a molecular weight of 411.38 g/mol, XLogP of 2.74, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-hydroxy-3-[3-[2-(trifluoromethoxy)phenyl]propanoylamino]propanoate is sourced from PubChem (CID 97255894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).