(2S,3S)-METHYL 2-CINNAMAMIDO-3-METHYLPENTANOATE

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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 KPNVWGOHTGNCOG-BTZHNTTCSA-N
Smiles CC[C@H](C)[C@H](NC(=O)\C=C\c1ccccc1)C(=O)OC
InChI
InChI=1S/C16H21NO3/c1-4-12(2)15(16(19)20-3)17-14(18)11-10-13-8-6-5-7-9-13/h5-12,15H,4H2,1-3H3,(H,17,18)/b11-10+/t12-,15-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H21NO3
Molecular Weight 275.34
AlogP 3.0
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 55.4
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 20.0

Cross References

Resources Reference
ChEMBL CHEMBL2285879
PubChem 76312830
ZINC ZINC69530989
CONTENTS