9EF

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

Created:2018-03-27
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count51
Chiral Atom Count1
Bond Count50
Aromatic Bond Count0
2D diagram of 9EF

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Chemical Component Summary

NameN-[2-(acetylamino)ethyl]-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide
Systematic Name (OpenEye OEToolkits)[(3~{R})-4-[[3-(2-acetamidoethylamino)-3-oxidanylidene-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] dihydrogen phosphate
FormulaC13 H26 N3 O8 P
Molecular Weight383.335
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=P(O)(O)OCC(C)(C(C(NCCC(=O)NCCNC(=O)C)=O)O)C
SMILESCACTVS3.385CC(=O)NCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
SMILESOpenEye OEToolkits2.0.6CC(=O)NCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O
Canonical SMILESCACTVS3.385 CC(=O)NCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O
Canonical SMILESOpenEye OEToolkits2.0.6 CC(=O)NCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O
InChIInChI1.03 InChI=1S/C13H26N3O8P/c1-9(17)14-6-7-15-10(18)4-5-16-12(20)11(19)13(2,3)8-24-25(21,22)23/h11,19H,4-8H2,1-3H3,(H,14,17)(H,15,18)(H,16,20)(H2,21,22,23)/t11-/m0/s1
InChIKeyInChI1.03 GTANJSAWPNEGPZ-NSHDSACASA-N

Related Resource References

Resource NameReference
PubChem 137348808