LF0

(2S)-tert-butoxy[4-(3,4-dihydro-2H-chromen-6-yl)-2-methylquinolin-3-yl]ethanoic acid

Created:2012-12-21
Last modified:  2013-05-01

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Chemical Details

Formal Charge0
Atom Count57
Chiral Atom Count1
Bond Count60
Aromatic Bond Count17
2D diagram of LF0
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Chemical Component Summary

Name(2S)-tert-butoxy[4-(3,4-dihydro-2H-chromen-6-yl)-2-methylquinolin-3-yl]ethanoic acid
Systematic Name (OpenEye OEToolkits)(2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid
FormulaC25 H27 N O4
Molecular Weight405.486
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)C(OC(C)(C)C)c4c(nc1c(cccc1)c4c3ccc2OCCCc2c3)C
SMILESCACTVS3.370Cc1nc2ccccc2c(c3ccc4OCCCc4c3)c1[CH](OC(C)(C)C)C(O)=O
SMILESOpenEye OEToolkits1.7.6Cc1c(c(c2ccccc2n1)c3ccc4c(c3)CCCO4)C(C(=O)O)OC(C)(C)C
Canonical SMILESCACTVS3.370 Cc1nc2ccccc2c(c3ccc4OCCCc4c3)c1[C@H](OC(C)(C)C)C(O)=O
Canonical SMILESOpenEye OEToolkits1.7.6 Cc1c(c(c2ccccc2n1)c3ccc4c(c3)CCCO4)[C@@H](C(=O)O)OC(C)(C)C
InChIInChI1.03 InChI=1S/C25H27NO4/c1-15-21(23(24(27)28)30-25(2,3)4)22(18-9-5-6-10-19(18)26-15)17-11-12-20-16(14-17)8-7-13-29-20/h5-6,9-12,14,23H,7-8,13H2,1-4H3,(H,27,28)/t23-/m0/s1
InChIKeyInChI1.03 ZFERZAMPQIXCPM-QHCPKHFHSA-N

Related Resource References

Resource NameReference
PubChem 44199168
ChEMBL CHEMBL3287908