(2S)-2-(2-AMINO-3-(3-HYDROXY-4-OXOPYRIDIN-1(4H)-YL)PROPANAMIDO)-3-(4-HYDROXYPHENYL)PROPANOIC 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 UMHYEDCSAKOFDU-ABLWVSNPSA-N
Smiles NC(CN1C=CC(=O)C(=C1)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O
InChI
InChI=1S/C17H19N3O6/c18-12(8-20-6-5-14(22)15(23)9-20)16(24)19-13(17(25)26)7-10-1-3-11(21)4-2-10/h1-6,9,12-13,21,23H,7-8,18H2,(H,19,24)(H,25,26)/t12?,13-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H19N3O6
Molecular Weight 361.35
AlogP -3.49
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 7.0
Polar Surface Area 153.19
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 26.0

Cross References

Resources Reference
ChEMBL CHEMBL2296413
PubChem 76334825
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