A1LVC

(2~{R},3~{S})-3-[[(2~{S})-2-[4-[(3-ethoxypyridin-2-yl)methyl]phenyl]-2-fluoranyl-ethanoyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid

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

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Chemical Details

Formal Charge0
Atom Count63
Chiral Atom Count3
Bond Count65
Aromatic Bond Count18
2D diagram of A1LVC
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Chemical Component Summary

Name(2~{R},3~{S})-3-[[(2~{S})-2-[4-[(3-ethoxypyridin-2-yl)methyl]phenyl]-2-fluoranyl-ethanoyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid
Systematic Name (OpenEye OEToolkits)(2~{R},3~{S})-3-[[(2~{S})-2-[4-[(3-ethoxypyridin-2-yl)methyl]phenyl]-2-fluoranyl-ethanoyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid
FormulaC27 H29 F N2 O4
Molecular Weight464.529
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CCOc1cccnc1Cc2ccc(cc2)[CH](F)C(=O)N[CH]([CH](C)C(O)=O)c3ccc(C)cc3
SMILESOpenEye OEToolkits2.0.7CCOc1cccnc1Cc2ccc(cc2)C(C(=O)NC(c3ccc(cc3)C)C(C)C(=O)O)F
Canonical SMILESCACTVS3.385 CCOc1cccnc1Cc2ccc(cc2)[C@H](F)C(=O)N[C@@H]([C@H](C)C(O)=O)c3ccc(C)cc3
Canonical SMILESOpenEye OEToolkits2.0.7 CCOc1cccnc1Cc2ccc(cc2)[C@@H](C(=O)N[C@H](c3ccc(cc3)C)[C@@H](C)C(=O)O)F
InChIInChI1.06 InChI=1S/C27H29FN2O4/c1-4-34-23-6-5-15-29-22(23)16-19-9-13-20(14-10-19)24(28)26(31)30-25(18(3)27(32)33)21-11-7-17(2)8-12-21/h5-15,18,24-25H,4,16H2,1-3H3,(H,30,31)(H,32,33)
InChIKeyInChI1.06 BFXQKBUFKIVUSI-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 171037983