(S)-hexylhomoibotenic acid   Click here for help

GtoPdb Ligand ID: 5448

Synonyms: (S)-HexylHIBO
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 3
Rotatable bonds 8
Topological polar surface area 109.32
Molecular weight 256.14
XLogP -0.7
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCCCCCc1c(o[nH]c1=O)CC(C(=O)O)N
Isomeric SMILES CCCCCCc1c(o[nH]c1=O)C[C@@H](C(=O)O)N
InChI InChI=1S/C12H20N2O4/c1-2-3-4-5-6-8-10(18-14-11(8)15)7-9(13)12(16)17/h9H,2-7,13H2,1H3,(H,14,15)(H,16,17)/t9-/m0/s1
InChI Key OKJBLHIYOWSQDJ-VIFPVBQESA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2S)-2-amino-3-(4-hexyl-3-oxo-2,3-dihydro-1,2-oxazol-5-yl)propanoic acid
Synonyms Click here for help
(S)-HexylHIBO
Database Links Click here for help
CAS Registry No. 334887-48-8 (source: Scifinder)
ChEMBL Ligand CHEMBL273291
GtoPdb PubChem SID 178102099
PubChem CID 6604908
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Tocris
(S)-HexylHIBO
Cat. No. 1750