T6I

(2R,3S)-3-[[(2S)-2-fluoranyl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanoyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid

Created:2023-04-20
Last modified:  2023-06-14

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Chemical Details

Formal Charge0
Atom Count54
Chiral Atom Count3
Bond Count56
Aromatic Bond Count12
2D diagram of T6I

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Chemical Component Summary

Name(2R,3S)-3-[[(2S)-2-fluoranyl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanoyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid
Systematic Name (OpenEye OEToolkits)(2~{R},3~{S})-3-[[(2~{S})-2-fluoranyl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanoyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid
FormulaC23 H26 F N O3
Molecular Weight383.456
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385C[CH]([CH](NC(=O)[CH](F)c1ccc2CCCCc2c1)c3ccc(C)cc3)C(O)=O
SMILESOpenEye OEToolkits2.0.7Cc1ccc(cc1)C(C(C)C(=O)O)NC(=O)C(c2ccc3c(c2)CCCC3)F
Canonical SMILESCACTVS3.385 C[C@H]([C@H](NC(=O)[C@@H](F)c1ccc2CCCCc2c1)c3ccc(C)cc3)C(O)=O
Canonical SMILESOpenEye OEToolkits2.0.7 Cc1ccc(cc1)[C@H]([C@@H](C)C(=O)O)NC(=O)[C@H](c2ccc3c(c2)CCCC3)F
InChIInChI1.06 InChI=1S/C23H26FNO3/c1-14-7-9-17(10-8-14)21(15(2)23(27)28)25-22(26)20(24)19-12-11-16-5-3-4-6-18(16)13-19/h7-13,15,20-21H,3-6H2,1-2H3,(H,25,26)(H,27,28)/t15-,20+,21+/m1/s1
InChIKeyInChI1.06 MQNFGUOKPYSZBX-NQERJWCQSA-N

Related Resource References

Resource NameReference
PubChem 168301053