J8Z

(2R)-2-[(1-benzothiophen-2-ylcarbonyl)amino]-3-(3-methylphenyl)propyl phosphate

Created:2009-08-07
Last modified:  2011-06-04

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Chemical Details

Formal Charge-2
Atom Count45
Chiral Atom Count1
Bond Count47
Aromatic Bond Count16
2D diagram of J8Z

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Chemical Component Summary

Name(2R)-2-[(1-benzothiophen-2-ylcarbonyl)amino]-3-(3-methylphenyl)propyl phosphate
Systematic Name (OpenEye OEToolkits)[(2R)-2-(1-benzothiophen-2-ylcarbonylamino)-3-(3-methylphenyl)propyl] phosphate
FormulaC19 H18 N O5 P S
Molecular Weight403.389
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs11.02[O-]P([O-])(=O)OCC(NC(=O)c2sc1ccccc1c2)Cc3cccc(c3)C
SMILESCACTVS3.352Cc1cccc(C[CH](CO[P]([O-])([O-])=O)NC(=O)c2sc3ccccc3c2)c1
SMILESOpenEye OEToolkits1.7.0Cc1cccc(c1)CC(COP(=O)([O-])[O-])NC(=O)c2cc3ccccc3s2
Canonical SMILESCACTVS3.352 Cc1cccc(C[C@H](CO[P]([O-])([O-])=O)NC(=O)c2sc3ccccc3c2)c1
Canonical SMILESOpenEye OEToolkits1.7.0 Cc1cccc(c1)C[C@H](COP(=O)([O-])[O-])NC(=O)c2cc3ccccc3s2
InChIInChI1.03 InChI=1S/C19H20NO5PS/c1-13-5-4-6-14(9-13)10-16(12-25-26(22,23)24)20-19(21)18-11-15-7-2-3-8-17(15)27-18/h2-9,11,16H,10,12H2,1H3,(H,20,21)(H2,22,23,24)/p-2/t16-/m1/s1
InChIKeyInChI1.03 VJUQXEZAYUVHJF-MRXNPFEDSA-L

Related Resource References

Resource NameReference
PubChem 49867168