TRANS-1,2,3,4,5,6-HEXAHYDROPHTHALOYL-L-THREONINE

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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 YZRNDUASCRBMLX-XGEHTFHBSA-N
Smiles C[C@@H](O)[C@H](N1C(=O)[C@H]2CCCC[C@@H]2C1=O)C(=O)O
InChI
InChI=1S/C12H17NO5/c1-6(14)9(12(17)18)13-10(15)7-4-2-3-5-8(7)11(13)16/h6-9,14H,2-5H2,1H3,(H,17,18)/t6-,7+,8+,9+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H17NO5
Molecular Weight 255.27
AlogP 0.33
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 94.91
Molecular species ACID
Aromatic Rings 0.0
Heavy Atoms 18.0

Cross References

Resources Reference
ChEMBL CHEMBL2289112
PubChem 76323925
CONTENTS