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Epetraborole R-Mandelate

CAT: 0013-GTR19208218-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19208218-01Size:25 mg
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Description
Epetraborole R-Mandelate is a potent and selective inhibitor of bacterial leucyl-tRNA synthetase. This small molecule is a research tool for investigating antibacterial mechanisms and has demonstrated efficacy in both in vitro and in vivo models of Gram-negative infections.
CAS Number
1234563-15-5
Field of Research
Infectious Disease & Virology
Smiles
O[C@@H] (C (O) =O) c1ccccc1.NC[C@H]1OB (O) c2c1cccc2OCCCO
Molecular Formula
C19H24BNO7
Molecular Weight
389.21
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Epetraborole R-mandelate
CAS Number1234563-15-5
PubChem CID91617525
IUPAC Name3-[[(3S)-3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propan-1-ol;(2R)-2-hydroxy-2-phenylacetic acid
Molecular FormulaC19H24BNO7
Molecular Weight389.2
Topological Polar Surface Area142
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Heavy Atom Count28
Formal Charge0
Complexity382
SMILES
B1(C2=C(C=CC=C2OCCCO)[C@H](O1)CN)O.C1=CC=C(C=C1)[C@H](C(=O)O)O
InChI
InChI=1S/C11H16BNO4.C8H8O3/c13-7-10-8-3-1-4-9(16-6-2-5-14)11(8)12(15)17-10;9-7(8(10)11)6-4-2-1-3-5-6/h1,3-4,10,14-15H,2,5-7,13H2;1-5,7,9H,(H,10,11)/t10-;7-/m11/s1
InChIKey
GKQOYBLEEYTDIB-DEZAYANASA-N
Chemical Structure
2D Structure
2D structure of Epetraborole R-mandelate
CAS: 1234563-15-5
CID: 91617525
Formula: C19H24BNO7
MW: 389.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight389.2
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass389.1645823
Monoisotopic Mass389.1645823
Topological Polar Surface Area142 Ų
Heavy Atom Count28
Formal Charge0
Complexity382
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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