TRANS-2-[[[1-(2-AMINOTHIAZOL-4-YL)-2-[(2-METHYL-4-OXO-1-SULPHOAZETIDIN-3-YL)AMINO]-2-OXOETHYLIDENE]AMINO]OXY]-2-METHYLPROPIONIC ACID

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form

Structure

InChI Key WZPBZJONDBGPKJ-UHFFFAOYSA-N
Smiles Nc1nc(cs1)C(=NOC(C)(C)C(O)=O)C(=O)NC2C(=O)N(C2C)S(O)(=O)=O
InChI
InChI=1/C13H17N5O8S2/c1-5-7(10(20)18(5)28(23,24)25)16-9(19)8(6-4-27-12(14)15-6)17-26-13(2,3)11(21)22/h4-5,7H,1-3H3,(H2,14,15)(H,16,19)(H,21,22)(H,23,24,25)

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H17N5O8S2
Molecular Weight 435.05
AlogP -1.34
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 7.0
Polar Surface Area 202.31
Heavy Atoms 28.0

Cross References

Resources Reference
CAS NUMBER 85506-30-5
NORMAN SUSDAT
CONTENTS