LOZ

5-[[(1S,2R)-2-(4-azanylbutanoylamino)-2,3-dihydro-1H-inden-1-yl]methyl]-1,3-benzodioxole-4-carboxylic acid

Created: 2013-11-25
Last modified:  2014-09-05

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Chemical Details

Formal Charge0
Atom Count53
Chiral Atom Count2
Bond Count56
Aromatic Bond Count12
2D diagram of LOZ
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Chemical Component Summary

Name5-[[(1S,2R)-2-(4-azanylbutanoylamino)-2,3-dihydro-1H-inden-1-yl]methyl]-1,3-benzodioxole-4-carboxylic acid
Systematic Name (OpenEye OEToolkits)5-[[(1S,2R)-2-(4-azanylbutanoylamino)-2,3-dihydro-1H-inden-1-yl]methyl]-1,3-benzodioxole-4-carboxylic acid
FormulaC22 H24 N2 O5
Molecular Weight396.436
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(NC2Cc1ccccc1C2Cc3ccc4OCOc4c3C(=O)O)CCCN
SMILESCACTVS3.385NCCCC(=O)N[CH]1Cc2ccccc2[CH]1Cc3ccc4OCOc4c3C(O)=O
SMILESOpenEye OEToolkits1.9.2c1ccc2c(c1)CC(C2Cc3ccc4c(c3C(=O)O)OCO4)NC(=O)CCCN
Canonical SMILESCACTVS3.385 NCCCC(=O)N[C@@H]1Cc2ccccc2[C@@H]1Cc3ccc4OCOc4c3C(O)=O
Canonical SMILESOpenEye OEToolkits1.9.2 c1ccc2c(c1)C[C@H]([C@H]2Cc3ccc4c(c3C(=O)O)OCO4)NC(=O)CCCN
InChIInChI1.03 InChI=1S/C22H24N2O5/c23-9-3-6-19(25)24-17-11-13-4-1-2-5-15(13)16(17)10-14-7-8-18-21(29-12-28-18)20(14)22(26)27/h1-2,4-5,7-8,16-17H,3,6,9-12,23H2,(H,24,25)(H,26,27)/t16-,17+/m0/s1
InChIKeyInChI1.03 JAXONHRCCIOGKL-DLBZAZTESA-N

Related Resource References

Resource NameReference
PubChem 72187583