MRJ

N-[2-(dodecanoylamino)ethyl]-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide

Created:	2019-04-15
Last modified:	2024-09-27

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3 entries where MRJ is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	81
Chiral Atom Count	1
Bond Count	80
Aromatic Bond Count	0

2D diagram of MRJ

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Chemical Component Summary
Name	N-[2-(dodecanoylamino)ethyl]-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide
Systematic Name (OpenEye OEToolkits)	[(3~{R})-4-[[3-[2-(dodecanoylamino)ethylamino]-3-oxidanylidene-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] dihydrogen phosphate
Formula	C₂₃ H₄₆ N₃ O₈ P
Molecular Weight	523.6
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OP(O)(=O)OCC(C)(C(O)C(=O)NCCC(=O)NCCNC(CCCCCCCCCCC)=O)C
SMILES	CACTVS	3.385	CCCCCCCCCCCC(=O)NCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
SMILES	OpenEye OEToolkits	2.0.7	CCCCCCCCCCCC(=O)NCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O
Canonical SMILES	CACTVS	3.385	CCCCCCCCCCCC(=O)NCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	CCCCCCCCCCCC(=O)NCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O
InChI	InChI	1.03	InChI=1S/C23H46N3O8P/c1-4-5-6-7-8-9-10-11-12-13-19(27)24-16-17-25-20(28)14-15-26-22(30)21(29)23(2,3)18-34-35(31,32)33/h21,29H,4-18H2,1-3H3,(H,24,27)(H,25,28)(H,26,30)(H2,31,32,33)/t21-/m0/s1
InChIKey	InChI	1.03	HNUNEXIROQFTBE-NRFANRHFSA-N

Related Resource References

Resource Name	Reference
PubChem	146035903

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