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Avibactam Impurity 48

CAT: 1596-AR-A07650-02Size: 25 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-A07650-02Size:25 Units
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2381511-26-6
Molecular Formula
C20H29ClN2O5
Molecular Weight
412.91
API Name
Avibactam

Chemical Information

(S,E)-ethyl 5-((benzyloxy)imino)-2-((tert-butoxycarbonyl)amino)-6-chlorohexanoate
CAS Number2381511-26-6
PubChem CID134128295
IUPAC Nameethyl (2S,5E)-6-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxyiminohexanoate
Molecular FormulaC20H29ClN2O5
Molecular Weight412.9
XLogP4
Topological Polar Surface Area86.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count13
Heavy Atom Count28
Formal Charge0
Complexity513
SMILES
CCOC(=O)[C@H](CC/C(=N\OCC1=CC=CC=C1)/CCl)NC(=O)OC(C)(C)C
InChI
InChI=1S/C20H29ClN2O5/c1-5-26-18(24)17(22-19(25)28-20(2,3)4)12-11-16(13-21)23-27-14-15-9-7-6-8-10-15/h6-10,17H,5,11-14H2,1-4H3,(H,22,25)/b23-16+/t17-/m0/s1
InChIKey
DUOXYKZUGOXAKA-CSUZIONRSA-N
Chemical Structure
2D Structure
2D structure of (S,E)-ethyl 5-((benzyloxy)imino)-2-((tert-butoxycarbonyl)amino)-6-chlorohexanoate
CAS: 2381511-26-6
CID: 134128295
Formula: C20H29ClN2O5
MW: 412.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight412.9
XLogP34
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count13
Exact Mass412.1764997
Monoisotopic Mass412.1764997
Topological Polar Surface Area86.2 Ų
Heavy Atom Count28
Formal Charge0
Complexity513
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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