[{2-[CARBOXYMETHYL-(2-HYDROXY-BENZYL)-AMINO]-ETHYL}-(2-HYDROXY-BENZYL)-AMINO]-ACETIC ACID

/static/temp/default.svg Search structure
Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key GRUVVLWKPGIYEG-UHFFFAOYSA-N
Smiles OC(=O)CN(CCN(CC(=O)O)Cc1ccccc1O)Cc2ccccc2O
InChI
InChI=1S/C20H24N2O6/c23-17-7-3-1-5-15(17)11-21(13-19(25)26)9-10-22(14-20(27)28)12-16-6-2-4-8-18(16)24/h1-8,23-24H,9-14H2,(H,25,26)(H,27,28)

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H24N2O6
Molecular Weight 388.41
AlogP -3.97
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 11.0
Polar Surface Area 121.54
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 28.0

Cross References

Resources Reference
ChEMBL CHEMBL282254
PDB BHN
PubChem 37336
SureChEMBL SCHEMBL453848
ZINC ZINC19368612
CONTENTS