Research chemical
CAS Number: 1213008-58-2
![(2S,5R,6R)-(((2S,5R)-3,3-Dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)oxy)methyl 6-((R)-2-amino-2-phenylacetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate 4,4-dioxide molecular structure, CAS 1213008-58-2](/structure-images/1213008-58-2.png?v=struct-v2)
Product details
For laboratory research and professional procurement workflows.
PubChem CID
90477553
Exact Mass
594.145421
InChIKey
UXPUINSZZMHVCH-PMLPCWDUSA-N
IUPAC Name
[(2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl (2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILES String
CC1(C)S[C@@H]2CC(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2S(=O)(=O)C1(C)C
Catalog navigation
Other public CAS pages in this catalog. These links support navigation across additional intermediates and do not imply equivalence, availability, or shared use.
(2S,5R,6R)-(((2S,5R)-3,3-Dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)oxy)methyl 6-((R)-2-amino-2-phenylacetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate 4,4-dioxide is identified by CAS 1213008-58-2, with molecular formula C25H30N4O9S2, molecular weight 594.7, InChIKey UXPUINSZZMHVCH-PMLPCWDUSA-N.
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No physical property values available.
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Heavy atom count
40
H-bond acceptors
13
H-bond donors
3
Rotatable bonds
7
Ring count
5
Aromatic rings
1
Topological polar surface area
182.48 Ų
Computed LogP
-0.59
Fragment-like structure rule
No
Lead-like structure rule
No
Drug-like structure rule
No
Structure family
n heterocycle ligand
Precious metal motif
No
Transition metal motif
No
Phosphine ligand motif
No
N-heterocycle motif
Yes
Boronic acid motif
No
Computed structure descriptors generated from molecular structure. These are not experimental physical property values, supplier specifications, SDS data, or bioactivity claims.
Structural features
(2S,5R,6R)-(((2S,5R)-3,3-Dimethyl-7-oxo-4-thia-1-azabicyclo[3. 2. 0]heptane-2-carbonyl)oxy)methyl 6-((R)-2-amino-2-phenylacetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3. 2.
Sourcing context
Catalog reference for RFQ preparation, supplier confirmation, and research chemical sourcing review.
Research use context
Use this page for CAS identity lookup, internal catalog search, and commercial discovery workflows; structure-derived tags include nitrogen-containing heterocycle.
Documentation needs
Review supplier documentation before handling; for research use only.
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