D-alanine   

GtoPdb Ligand ID: 4678

Abbreviated name: D-Ala
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 1
Topological polar surface area 63.32
Molecular weight 89.05
XLogP -2.82
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CC(C(=O)O)N
Isomeric SMILES C[C@H](C(=O)O)N
InChI InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1
InChI Key QNAYBMKLOCPYGJ-UWTATZPHSA-N
Classification
Compound class Metabolite or derivative
IUPAC Name
(2R)-2-aminopropanoic acid
Database Links
CAS Registry No. 338-69-2 (source: Scifinder)
ChEBI CHEBI:15570
ChEMBL Ligand CHEMBL66693
GtoPdb PubChem SID 178101392
PubChem CID 71080
RCSB PDB Ligand DAL
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