L-β-BA   

GtoPdb Ligand ID: 4625

Synonyms: L-β-threo-benzyl-aspartate
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 5
Topological polar surface area 100.62
Molecular weight 223.08
XLogP -1.97
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES NC(C(C(=O)O)Cc1ccccc1)C(=O)O
Isomeric SMILES N[C@@H]([C@@H](C(=O)O)Cc1ccccc1)C(=O)O
InChI InChI=1S/C11H13NO4/c12-9(11(15)16)8(10(13)14)6-7-4-2-1-3-5-7/h1-5,8-9H,6,12H2,(H,13,14)(H,15,16)/t8-,9-/m0/s1
InChI Key KMVYGTIPJNGNRD-IUCAKERBSA-N
Classification
Compound class Synthetic organic
IUPAC Name
(2S,3S)-2-amino-3-(phenylmethyl)butanedioic acid
Synonyms
L-β-threo-benzyl-aspartate
Database Links
ChEMBL Ligand CHEMBL458273
GtoPdb PubChem SID 178101343
PubChem CID 11622683
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