(S)-2-AMINO-6-(2-IODOACETAMIDO)HEXANOIC ACID

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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 PEVDSQTZJOGTKZ-LURJTMIESA-N
Smiles N[C@@H](CCCCNC(=O)CI)C(=O)O
InChI
InChI=1S/C8H15IN2O3/c9-5-7(12)11-4-2-1-3-6(10)8(13)14/h6H,1-5,10H2,(H,11,12)(H,13,14)/t6-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H15IN2O3
Molecular Weight 314.12
AlogP -2.01
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 92.42
Molecular species ZWITTERION
Aromatic Rings 0.0
Heavy Atoms 14.0

Cross References

Resources Reference
ChEMBL CHEMBL2261745
PubChem 130171
SureChEMBL SCHEMBL450798
ZINC ZINC02565174
CONTENTS