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sodium (2S,5R,6R)-6-[[(2R)-2-amino-2-cyclohexa-1,4-dien-1-ylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

HCID 3085158
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Basic information

CAS
59446-81-0
Standard SMILES
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)C3=CCC=CC3)C(=O)N2[C@H]1C(=O)O.[Na+]
InChIKey
WQSDWKIPNYFRPW-YWUHCJSESA-N
Molecular formula
C16H21N3NaO4S+
Average molar mass
374.4 g/mol
Monoisotopic mass
374.11504662

Names & identifiers

Preferred name
sodium (2S,5R,6R)-6-[[(2R)-2-amino-2-cyclohexa-1,4-dien-1-ylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
IUPAC
sodium (2S,5R,6R)-6-[[(2R)-2-amino-2-cyclohexa-1,4-dien-1-ylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

Names & synonyms

DTXSID60208166

Database identifiers

CAS
59446-81-0
PubChem CID
3085158
DTXSID
DTXSID60208166

Properties

Computed structural properties

Topological polar surface area
138 Ų
Hydrogen bond donors
3
Hydrogen bond acceptors
6
Rotatable bonds
4
Heavy atoms
25
Formal charge
1
Complexity
658

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Compound notes

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