URK

[(1S)-2-[(2,3-dimethoxyphenyl)methylamino]-1-(4-nitrophenyl)-2-oxidanylidene-ethyl] prop-2-enoate

Created:	2021-03-10
Last modified:	2024-09-27

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1 entries where URK is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	49
Chiral Atom Count	1
Bond Count	50
Aromatic Bond Count	12

2D diagram of URK

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Chemical Component Summary
Name	[(1S)-2-[(2,3-dimethoxyphenyl)methylamino]-1-(4-nitrophenyl)-2-oxidanylidene-ethyl] prop-2-enoate
Synonyms	[(1~{S})-2-[(2,3-dimethoxyphenyl)methylamino]-1-(4-nitrophenyl)-2-oxidanylidene-ethyl] prop-2-enoate; FSP006
Systematic Name (OpenEye OEToolkits)	[(1~{S})-2-[(2,3-dimethoxyphenyl)methylamino]-1-(4-nitrophenyl)-2-oxidanylidene-ethyl] prop-2-enoate
Formula	C₂₀ H₂₀ N₂ O₇
Molecular Weight	400.382
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	COc1cccc(CNC(=O)[CH](OC(=O)C=C)c2ccc(cc2)[N+]([O-])=O)c1OC
SMILES	OpenEye OEToolkits	2.0.7	COc1cccc(c1OC)CNC(=O)C(c2ccc(cc2)[N+](=O)[O-])OC(=O)C=C
Canonical SMILES	CACTVS	3.385	COc1cccc(CNC(=O)[C@@H](OC(=O)C=C)c2ccc(cc2)[N+]([O-])=O)c1OC
Canonical SMILES	OpenEye OEToolkits	2.0.7	COc1cccc(c1OC)CNC(=O)[C@H](c2ccc(cc2)[N+](=O)[O-])OC(=O)C=C
InChI	InChI	1.03	InChI=1S/C20H20N2O7/c1-4-17(23)29-19(13-8-10-15(11-9-13)22(25)26)20(24)21-12-14-6-5-7-16(27-2)18(14)28-3/h4-11,19H,1,12H2,2-3H3,(H,21,24)/t19-/m0/s1
InChIKey	InChI	1.03	KRUSHXMEHBIKCV-IBGZPJMESA-N

Related Resource References

Resource Name	Reference
PubChem	156022783

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