ethyl 2-[[(2S)-3-[4-(trifluoromethoxy)phenyl]-2-[[4-(3,3,3-trifluoropropoxy)benzoyl]amino]propanoyl]amino]acetate

C24H24F6N2O6 — CID 87697183

IUPACethyl 2-[[(2S)-3-[4-(trifluoromethoxy)phenyl]-2-[[4-(3,3,3-trifluoropropoxy)benzoyl]amino]propanoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)[C@H](Cc1ccc(OC(F)(F)F)cc1)NC(=O)c1ccc(OCCC(F)(F)F)cc1
InChIInChI=1S/C24H24F6N2O6/c1-2-36-20(33)14-31-22(35)19(13-15-3-7-18(8-4-15)38-24(28,29)30)32-21(34)16-5-9-17(10-6-16)37-12-11-23(25,26)27/h3-10,19H,2,11-14H2,1H3,(H,31,35)(H,32,34)/t19-/m0/s1
InChIKeySSNPXEVCZJYOGW-IBGZPJMESA-N
MW550.45 g/mol
LogP3.94
Rot. Bonds12

About ethyl 2-[[(2S)-3-[4-(trifluoromethoxy)phenyl]-2-[[4-(3,3,3-trifluoropropoxy)benzoyl]amino]propanoyl]amino]acetate

ethyl 2-[[(2S)-3-[4-(trifluoromethoxy)phenyl]-2-[[4-(3,3,3-trifluoropropoxy)benzoyl]amino]propanoyl]amino]acetate (PubChem CID 87697183) has the molecular formula C24H24F6N2O6 and a molecular weight of 550.45 g/mol. Its IUPAC name is ethyl 2-[[(2S)-3-[4-(trifluoromethoxy)phenyl]-2-[[4-(3,3,3-trifluoropropoxy)benzoyl]amino]propanoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(2S)-3-[4-(trifluoromethoxy)phenyl]-2-[[4-(3,3,3-trifluoropropoxy)benzoyl]amino]propanoyl]amino]acetate
PubChem CID87697183
Molecular FormulaC24H24F6N2O6
Molecular Weight550.45 g/mol
Exact Mass550.15
IUPAC Nameethyl 2-[[(2S)-3-[4-(trifluoromethoxy)phenyl]-2-[[4-(3,3,3-trifluoropropoxy)benzoyl]amino]propanoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)[C@H](Cc1ccc(OC(F)(F)F)cc1)NC(=O)c1ccc(OCCC(F)(F)F)cc1
InChIInChI=1S/C24H24F6N2O6/c1-2-36-20(33)14-31-22(35)19(13-15-3-7-18(8-4-15)38-24(28,29)30)32-21(34)16-5-9-17(10-6-16)37-12-11-23(25,26)27/h3-10,19H,2,11-14H2,1H3,(H,31,35)(H,32,34)/t19-/m0/s1
InChIKeySSNPXEVCZJYOGW-IBGZPJMESA-N
XLogP3.94
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.45
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[(2S)-3-[4-(trifluoromethoxy)phenyl]-2-[[4-(3,3,3-trifluoropropoxy)benzoyl]amino]propanoyl]amino]acetate with MolForge

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Related Compounds

N-[1-(2-hydroxypropylamino)-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]-4-(3,3,3-trifluoropropoxy)benzamide
CID 76678070
4-[[2-[(4-butoxybenzoyl)amino]-3-phenylpropanoyl]amino]butanoic acid
CID 3075205
N-[(2S)-1-(cyanomethylamino)-3-(4-hydroxy-3,5-diiodophenyl)-1-oxopropan-2-yl]-4-(trifluoromethoxy)benzamide
CID 11671928
(2S)-2-[[4-(4-fluorophenoxy)benzoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 71422155
ethyl 2-[[4-(3-methylbutoxy)benzoyl]amino]acetate
CID 4948251
ethyl 2-[(4-pentoxybenzoyl)amino]acetate
CID 4935106
2-[[4-(4-chlorophenoxy)benzoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 69018610
N-[1-[2-(4-fluorophenoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 55597798
N-[1-oxo-1-(2-phenoxyethylamino)-3-phenylpropan-2-yl]benzamide
CID 3880826
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-[(4-butoxybenzoyl)amino]acetate
CID 42963640
ethyl 2-[[(2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]acetate;hydrochloride
CID 131714055
tert-butyl 2-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]acetate;ethane
CID 145099109

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S)-3-[4-(trifluoromethoxy)phenyl]-2-[[4-(3,3,3-trifluoropropoxy)benzoyl]amino]propanoyl]amino]acetate?
The IUPAC name of ethyl 2-[[(2S)-3-[4-(trifluoromethoxy)phenyl]-2-[[4-(3,3,3-trifluoropropoxy)benzoyl]amino]propanoyl]amino]acetate (CID 87697183) is ethyl 2-[[(2S)-3-[4-(trifluoromethoxy)phenyl]-2-[[4-(3,3,3-trifluoropropoxy)benzoyl]amino]propanoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(2S)-3-[4-(trifluoromethoxy)phenyl]-2-[[4-(3,3,3-trifluoropropoxy)benzoyl]amino]propanoyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(2S)-3-[4-(trifluoromethoxy)phenyl]-2-[[4-(3,3,3-trifluoropropoxy)benzoyl]amino]propanoyl]amino]acetate is CCOC(=O)CNC(=O)[C@H](Cc1ccc(OC(F)(F)F)cc1)NC(=O)c1ccc(OCCC(F)(F)F)cc1.
What is the InChIKey of ethyl 2-[[(2S)-3-[4-(trifluoromethoxy)phenyl]-2-[[4-(3,3,3-trifluoropropoxy)benzoyl]amino]propanoyl]amino]acetate?
The InChIKey is SSNPXEVCZJYOGW-IBGZPJMESA-N. The full InChI is InChI=1S/C24H24F6N2O6/c1-2-36-20(33)14-31-22(35)19(13-15-3-7-18(8-4-15)38-24(28,29)30)32-21(34)16-5-9-17(10-6-16)37-12-11-23(25,26)27/h3-10,19H,2,11-14H2,1H3,(H,31,35)(H,32,34)/t19-/m0/s1.
What are the key properties of ethyl 2-[[(2S)-3-[4-(trifluoromethoxy)phenyl]-2-[[4-(3,3,3-trifluoropropoxy)benzoyl]amino]propanoyl]amino]acetate?
ethyl 2-[[(2S)-3-[4-(trifluoromethoxy)phenyl]-2-[[4-(3,3,3-trifluoropropoxy)benzoyl]amino]propanoyl]amino]acetate has a molecular weight of 550.45 g/mol, XLogP of 3.94, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S)-3-[4-(trifluoromethoxy)phenyl]-2-[[4-(3,3,3-trifluoropropoxy)benzoyl]amino]propanoyl]amino]acetate is sourced from PubChem (CID 87697183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).