DL-TBOA   

GtoPdb Ligand ID: 4631

Synonyms: dl-threo-β-benzyloxyaspartate
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 6
Topological polar surface area 109.85
Molecular weight 239.08
XLogP -2.24
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES NC(C(C(=O)O)OCc1ccccc1)C(=O)O
Isomeric SMILES N[C@@H]([C@@H](C(=O)O)OCc1ccccc1)C(=O)O
InChI InChI=1S/C11H13NO5/c12-8(10(13)14)9(11(15)16)17-6-7-4-2-1-3-5-7/h1-5,8-9H,6,12H2,(H,13,14)(H,15,16)/t8-,9-/m0/s1
InChI Key BYOBCYXURWDEDS-IUCAKERBSA-N
Classification
Compound class Synthetic organic
IUPAC Name
(2S,3S)-2-amino-3-(phenylmethoxy)butanedioic acid
Synonyms
dl-threo-β-benzyloxyaspartate
Database Links
CAS Registry No. 205309-81-5 (source: Scifinder)
ChEMBL Ligand CHEMBL79140
GtoPdb PubChem SID 178101349
PubChem CID 5311218
RCSB PDB Ligand TB1
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