Menu

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
Structure Viewer
Loading molecule structure...
Open the 3D tab to load the molecule viewer
[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

Related CAS

Randomized CAS records for additional exploration.

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness ChemrytIQ
1000339-55-8nonenonenoneC9H7O2F3204.147-12.197 ChemrytIQ
1000068-65-4nonenonenoneC13H15NO4BF279.074-46.077 ChemrytIQ
1000018-70-1nonenonenoneC15H18N2O6322.316-6.5762 ChemrytIQ
1000335-27-2nonenonenoneC10H15N4OCl242.7090.81574 ChemrytIQ
1000-46-0nonenonenoneC7H18Ge174.83-4.6976 ChemrytIQ
100021-82-7nonenonenoneH3O4P.C18H38N2O298.513-22.282 ChemrytIQ
100004-81-7nonenonenoneC13H11NO3229.234-1.3547 ChemrytIQ
100031-76-3nonenonenoneC30H44NO8P577.652-46.719 ChemrytIQ
1000-00-6nonenonehighC10H26OSi2218.487-62.76 ChemrytIQ
100007-62-3nonenonehighC8H13NO139.197-8.1398 ChemrytIQ
1000339-36-5nonenonenoneC16H19NO3S305.397-3.4866 ChemrytIQ
1000-90-4nonenonenoneZn.C4H7OS2.C4H7OS2135.231-2.7683 ChemrytIQ
100-49-2nonenonenoneC7H14O114.187-9.3679 ChemrytIQ
1000018-71-2nonenonehighC14H19N3O4293.322-2.5213 ChemrytIQ
1000339-54-7nonenonenoneC9H7O2F3204.147-11.176 ChemrytIQ
100-68-5nonenonenoneC7H8S124.207-1.735 ChemrytIQ
100007-87-2nonenonenoneC16H9N2OBr325.1640.88714 ChemrytIQ
10000-42-7highhighlowC20H18N4O3362.388-5.7793 ChemrytIQ
100-29-8nonenonenoneC8H9NO3167.163-8.928 ChemrytIQ
10000-20-1nonelowhighC12H32N2Si2260.572-64.51 ChemrytIQ
10003-94-8nonenonenoneC9H16N2O18P4564.118-31.509 ChemrytIQ
100-48-1nonenonenoneC6H4N2104.112-6.0498 ChemrytIQ
10001-82-8nonenonenoneC24H26N4O5S482.5599.4242 ChemrytIQ
100-85-6nonenonenoneHO.C10H16N150.244-2.6575 ChemrytIQ
10000-51-8nonenonenoneC14H15NO3245.2770.10503 ChemrytIQ
100-58-3nonenonenoneBr.C6H5Mg101.411-2.3575 ChemrytIQ
1000171-05-0nonenonenoneC27H37O3P440.562-24.592 ChemrytIQ
100-77-6nonenonenoneC6H4N2Cl.Cl139.565-4.1248 ChemrytIQ
100004-54-4nonehighnoneC4H8Te183.708-3.9699 ChemrytIQ
100-14-1highhighlowC7H6NO2Cl171.583-7.5061 ChemrytIQ
1000-36-8nonenonenoneC11H25O3P236.29-27.011 ChemrytIQ
100-99-2nonenonelowC12H27Al198.328-22.009 ChemrytIQ
100-45-8nonenonehighC7H9N107.155-10.018 ChemrytIQ
1000068-25-6nonenonenoneC13H15NO4BF279.074-46.077 ChemrytIQ
1000018-49-4nonenonenoneC14H19NO5S313.3732.5797 ChemrytIQ
100010-00-2nonenonenoneC20H23NO5357.405-3.7157 ChemrytIQ
1000284-35-4nonenonehighC16H24O4280.363-11.936 ChemrytIQ
100002-29-7nonenonenoneC12H18N2O3238.2862.8956 ChemrytIQ
100001-06-7nonenonenoneI.C20H28NO298.448-2.3411 ChemrytIQ
100028-43-1nonenonenoneBr.C21H35N2315.523-2.5218 ChemrytIQ
1000198-76-4nonenonenoneC11H12NF3215.217-5.8988 ChemrytIQ
100-41-4highhighhighC8H10106.167-2.68 ChemrytIQ
100-55-0nonenonenoneC6H7NO109.128-1.9045 ChemrytIQ
1000058-38-7nonenonenoneC11H12N2O2204.228-4.6529 ChemrytIQ
100012-49-5nonenonenoneC10H2O4Br4505.738-8.4981 ChemrytIQ
1000160-96-2nonenonenoneC24H28N2O3.C2H4O2392.4971.9926 ChemrytIQ
100-71-0nonenonenoneC7H9N107.155-2.2725 ChemrytIQ
100005-44-5highnonelowC7H5O2ClS188.634-11.771 ChemrytIQ
1000-56-2nonenonenoneC3H7O4S.Na139.151-6.9141 ChemrytIQ
100008-90-0nonenonenoneC12H11N3O3245.237-1.9187 ChemrytIQ
100-13-0nonenonelowC8H7NO2149.149-10.212 ChemrytIQ
100007-54-3nonenonenoneC28H30O13574.533-1.9839 ChemrytIQ
100005-79-6nonenonenoneC12H9NS199.276-2.6106 ChemrytIQ
10003-73-3nonenonenoneHCl.C7H10N2122.17-2.0712 ChemrytIQ
1000068-23-4nonelownoneC14H18NO5B291.11-44.603 ChemrytIQ
1000018-52-9nonenonenoneC11H12N2O2S2268.361.3179 ChemrytIQ
100-76-5nonenonehighC7H13N111.1873.5517 ChemrytIQ
1000018-23-4nonenonenoneC12H17N3O3251.2852.8124 ChemrytIQ
1000018-22-3nonenonenoneC16H22N3O4Br400.272-33.051 ChemrytIQ
1000160-75-7nonenonelowC14H17O2BS260.164-20.35 ChemrytIQ