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4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[[[(1,1-dimethylethoxy)carbonyl]amino]phenylacetyl]amino]-3,3-dimethyl-7-oxo-, 4-oxide, [2S-[2I+/-,5I+/-,6I(2)(S*)]]-

HCID 165366249
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Basic information

CAS
57605-39-7
Standard SMILES
CC(C)(C)OC(=O)N[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1S(=O)C(C)(C)[C@@H]2C(=O)O)c1ccccc1
InChIKey
NDFQSBCGEIQGFR-GYZCYBEPSA-N
Molecular formula
C21H27N3O7S
Average molar mass
465.5 g/mol
Monoisotopic mass
465.15697138

Names & identifiers

Preferred name
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[[[(1,1-dimethylethoxy)carbonyl]amino]phenylacetyl]amino]-3,3-dimethyl-7-oxo-, 4-oxide, [2S-[2I+/-,5I+/-,6I(2)(S*)]]-
IUPAC
(2S,5R,6R)-3,3-dimethyl-6-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

Names & synonyms

DTXSID0010994724-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[[[(1,1-dimethylethoxy)carbonyl]amino]phenylacetyl]amino]-3,3-dimethyl-7-oxo-, 4-oxide, [2S-[2I+/-,5I+/-,6I(2)(S*)]]-57605-39-7

Database identifiers

CAS
57605-39-7
PubChem CID
165366249
DTXSID
DTXSID001099472

Properties

Computed structural properties

XLogP
0.5
Topological polar surface area
161 Ų
Hydrogen bond donors
3
Hydrogen bond acceptors
8
Rotatable bonds
7
Heavy atoms
32
Formal charge
0
Complexity
832

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