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Potassium (2S,5R,6R)-3,3-dimethyl-7-oxo-6-{[2-(~2~H_5_)phenyl(~2~H_2_)ethanoyl]amino}-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

CAS Number: 352323-25-2
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[2H]C([2H])(C(N[C@@H]([C@H]1SC(C)(C)[C@H](C([O-])=O)N11)C1=O)=O)c1c([2H])c([2H])c([2H])c([2H])c1[2H].[K+]
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: none
Formula
K.C16H10N2O4D7S
Molecular Weight
340.43
Drug-likeness
10.686
CAS
352323-25-2
InChI key
IYNDLOXRXUOGIU-UAOYYDJLSA-M
SMILES
[2H]C([2H])(C(N[C@@H]([C@H]1SC(C)(C)[C@H](C([O-])=O)N11)C1=O)=O)c1c([2H])c([2H])c([2H])c([2H])c1[2H].[K+]
ChemrytIQ
ChemrytIQ

CAS Information Snapshot

1 database item
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: none | Reproductive effective: none
PropertyValue
CAS Number 352323-25-2
Molecule Name Potassium (2S,5R,6R)-3,3-dimethyl-7-oxo-6-{[2-(~2~H_5_)phenyl(~2~H_2_)ethanoyl]amino}-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
Molecular Formula K.C16H10N2O4D7S
SMILES [2H]C([2H])(C(N[C@@H]([C@H]1SC(C)(C)[C@H](C([O-])=O)N11)C1=O)=O)c1c([2H])c([2H])c([2H])c([2H])c1[2H].[K+]
InChI InChI=1S/C16H18N2O4S.K/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9;/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);/q;+1/p-1/t11-,12+,14+;/m0./s1/i3D,4D,5D,6D,7D,8D2;
InChI Key IYNDLOXRXUOGIU-UAOYYDJLSA-M
CanonicalSyTyLFy 75b4c6a82ab7414b
TotalMolweight 379.528
Molecular Weight 340.43
MonoisotopicMass 340.134128
CLogP -0.5385
CLogS -2.037
H Acceptors 6
H Donors 1
TotalSurfaceArea 232.48
Relative PSA 0.36949
PolarSurfaceArea 114.84
Drug-likeness 10.686
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant none
Nasty Functions unwanted atom
Shape Index 0.46667
Molecula Flexibility 0.4687
Molecular Complexity 0.94147
Fragments 2
Non HAtoms 30
NonCHAtoms 14
Electronegative Atoms 7
StereoCenters 3
Rotatable Bond 4
Rings Closures 3
Small Rings 4
Aromatic Rings 1
Aromatic Atoms 6
Sp3Atoms 9
Symmetricatoms 6
Amides 2
AcidicOxygens 1
StereoCon this enantiomer

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