J35

(2S)-2-[4-methoxy-3-({[4-(trifluoromethyl)benzoyl]amino}methyl)benzyl]pentanoic acid

Created:	2012-07-24
Last modified:	2012-08-24

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Chemical Details
Formal Charge	0
Atom Count	54
Chiral Atom Count	1
Bond Count	55
Aromatic Bond Count	12

2D diagram of J35

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Chemical Component Summary
Name	(2S)-2-[4-methoxy-3-({[4-(trifluoromethyl)benzoyl]amino}methyl)benzyl]pentanoic acid
Systematic Name (OpenEye OEToolkits)	(2S)-2-[[4-methoxy-3-[[[4-(trifluoromethyl)phenyl]carbonylamino]methyl]phenyl]methyl]pentanoic acid
Formula	C₂₂ H₂₄ F₃ N O₄
Molecular Weight	423.425
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)c1ccc(cc1)C(=O)NCc2cc(ccc2OC)CC(C(=O)O)CCC
SMILES	CACTVS	3.370	CCC[CH](Cc1ccc(OC)c(CNC(=O)c2ccc(cc2)C(F)(F)F)c1)C(O)=O
SMILES	OpenEye OEToolkits	1.7.6	CCCC(Cc1ccc(c(c1)CNC(=O)c2ccc(cc2)C(F)(F)F)OC)C(=O)O
Canonical SMILES	CACTVS	3.370	CCC[C@@H](Cc1ccc(OC)c(CNC(=O)c2ccc(cc2)C(F)(F)F)c1)C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.7.6	CCC[C@@H](Cc1ccc(c(c1)CNC(=O)c2ccc(cc2)C(F)(F)F)OC)C(=O)O
InChI	InChI	1.03	InChI=1S/C22H24F3NO4/c1-3-4-16(21(28)29)11-14-5-10-19(30-2)17(12-14)13-26-20(27)15-6-8-18(9-7-15)22(23,24)25/h5-10,12,16H,3-4,11,13H2,1-2H3,(H,26,27)(H,28,29)/t16-/m0/s1
InChIKey	InChI	1.03	BEXZWJKLLDXOCX-INIZCTEOSA-N

Related Resource References

Resource Name	Reference
PubChem	60147019

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