N-ACETYL-NOR-MURAMYL-L-ALANYL-D-ISOGLUTAMINE

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Keyword(s): Human Metabolites
Molecule Category Free-form

Structure

InChI Key NWMHDZMRVUOQGL-CZEIJOLGSA-N
Smiles C[C@H](NC(=O)CO[C@@H]([C@H](O)[C@H](O)CO)[C@@H](NC(C)=O)C=O)C(=O)N[C@H](CCC(O)=O)C(N)=O
InChI
InChI=1S/C18H30N4O11/c1-8(18(32)22-10(17(19)31)3-4-14(28)29)20-13(27)7-33-16(15(30)12(26)6-24)11(5-23)21-9(2)25/h5,8,10-12,15-16,24,26,30H,3-4,6-7H2,1-2H3,(H2,19,31)(H,20,27)(H,21,25)(H,22,32)(H,28,29)/t8-,10+,11-,12+,15+,16+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H30N4O11
Molecular Weight 478.19
AlogP -1.3
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 9.0
Number of Rotational Bond 16.0
Polar Surface Area 266.14
Heavy Atoms 33.0

Cross References

Resources Reference
CAS NUMBER 61136-12-7
NORMAN SUSDAT
CONTENTS