MU4

N-[2-(hexadecanoylamino)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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2 entries where MU4 is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	93
Chiral Atom Count	1
Bond Count	92
Aromatic Bond Count	0

2D diagram of MU4

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Chemical Component Summary
Name	N-[2-(hexadecanoylamino)ethyl]-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide
Systematic Name (OpenEye OEToolkits)	[(3~{R})-4-[[3-[2-(hexadecanoylamino)ethylamino]-3-oxidanylidene-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] dihydrogen phosphate
Formula	C₂₇ H₅₄ N₃ O₈ P
Molecular Weight	579.707
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OP(OCC(C)(C(O)C(=O)NCCC(=O)NCCNC(CCCCCCCCCCCCCCC)=O)C)(=O)O
SMILES	CACTVS	3.385	CCCCCCCCCCCCCCCC(=O)NCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
SMILES	OpenEye OEToolkits	2.0.7	CCCCCCCCCCCCCCCC(=O)NCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O
Canonical SMILES	CACTVS	3.385	CCCCCCCCCCCCCCCC(=O)NCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	CCCCCCCCCCCCCCCC(=O)NCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O
InChI	InChI	1.03	InChI=1S/C27H54N3O8P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(31)28-20-21-29-24(32)18-19-30-26(34)25(33)27(2,3)22-38-39(35,36)37/h25,33H,4-22H2,1-3H3,(H,28,31)(H,29,32)(H,30,34)(H2,35,36,37)/t25-/m0/s1
InChIKey	InChI	1.03	KCTLTWRYJGTZMN-VWLOTQADSA-N

Related Resource References

Resource Name	Reference
PubChem	146035904

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