A1LVB

(2~{R},3~{S})-3-[[(2~{S})-2-(4-chlorophenyl)-2-fluoranyl-ethanoyl]amino]-3-[3-(2-cyano-2-methyl-propoxy)-4-methyl-phenyl]-2-methyl-propanoic acid

Created: 2023-12-19
Last modified:  2024-05-22

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Chemical Details

Formal Charge0
Atom Count58
Chiral Atom Count3
Bond Count59
Aromatic Bond Count12
2D diagram of A1LVB
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Chemical Component Summary

Name(2~{R},3~{S})-3-[[(2~{S})-2-(4-chlorophenyl)-2-fluoranyl-ethanoyl]amino]-3-[3-(2-cyano-2-methyl-propoxy)-4-methyl-phenyl]-2-methyl-propanoic acid
Systematic Name (OpenEye OEToolkits)(2~{R},3~{S})-3-[[(2~{S})-2-(4-chlorophenyl)-2-fluoranyl-ethanoyl]amino]-3-[3-(2-cyano-2-methyl-propoxy)-4-methyl-phenyl]-2-methyl-propanoic acid
FormulaC24 H26 Cl F N2 O4
Molecular Weight460.926
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385C[CH]([CH](NC(=O)[CH](F)c1ccc(Cl)cc1)c2ccc(C)c(OCC(C)(C)C#N)c2)C(O)=O
SMILESOpenEye OEToolkits2.0.7Cc1ccc(cc1OCC(C)(C)C#N)C(C(C)C(=O)O)NC(=O)C(c2ccc(cc2)Cl)F
Canonical SMILESCACTVS3.385 C[C@@H]([C@H](NC(=O)[C@@H](F)c1ccc(Cl)cc1)c2ccc(C)c(OCC(C)(C)C#N)c2)C(O)=O
Canonical SMILESOpenEye OEToolkits2.0.7 Cc1ccc(cc1OCC(C)(C)C#N)[C@H]([C@@H](C)C(=O)O)NC(=O)[C@H](c2ccc(cc2)Cl)F
InChIInChI1.06 InChI=1S/C24H26ClFN2O4/c1-14-5-6-17(11-19(14)32-13-24(3,4)12-27)21(15(2)23(30)31)28-22(29)20(26)16-7-9-18(25)10-8-16/h5-11,15,20-21H,13H2,1-4H3,(H,28,29)(H,30,31)
InChIKeyInChI1.06 GXGNPULBKHMWLA-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 171390626