(S)-2-AMINO-5-(2-IODOACETAMIDO)PENTANOIC 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 ZDWGLSKCVZNFLT-YFKPBYRVSA-N
Smiles N[C@@H](CCCNC(=O)CI)C(=O)O
InChI
InChI=1S/C7H13IN2O3/c8-4-6(11)10-3-1-2-5(9)7(12)13/h5H,1-4,9H2,(H,10,11)(H,12,13)/t5-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H13IN2O3
Molecular Weight 300.09
AlogP -2.47
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 92.42
Molecular species ZWITTERION
Aromatic Rings 0.0
Heavy Atoms 13.0

Cross References

Resources Reference
ChEMBL CHEMBL2261744
PubChem 160253
SureChEMBL SCHEMBL450041
ZINC ZINC02565175
CONTENTS