4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-((3-carboxy-3-(4-methoxyphenyl)-1-oxopropyl)amino)-3,3-dimethyl-7-oxo-, (2S-(2-alpha,5-alpha,6-beta))-

HCID 3045508

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Basic information

CAS: 60947-78-6
Standard SMILES: COc1ccc(C(CC(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)C(=O)O)cc1
InChIKey: DWZNTCDWTSXAPS-UHFFFAOYSA-N
Molecular formula: C19H22N2O7S
Average molar mass: 422.5 g/mol
Monoisotopic mass: 422.11477222

Names & identifiers

Preferred name: 4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-((3-carboxy-3-(4-methoxyphenyl)-1-oxopropyl)amino)-3,3-dimethyl-7-oxo-, (2S-(2-alpha,5-alpha,6-beta))-
IUPAC: 6-[[3-carboxy-3-(4-methoxyphenyl)propanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

Names & synonyms

60947-78-64-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-((3-carboxy-3-(4-methoxyphenyl)-1-oxopropyl)amino)-3,3-dimethyl-7-oxo-, (2S-(2-alpha,5-alpha,6-beta))-RefChem:296519DTXSID909764026-{[3-Carboxy-1-hydroxy-3-(4-methoxyphenyl)propylidene]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

Database identifiers

CAS: 60947-78-6
PubChem CID: 3045508
DTXSID: DTXSID90976402

Properties

Computed structural properties

XLogP: 1
Topological polar surface area: 159 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 8
Rotatable bonds: 7
Heavy atoms: 29
Formal charge: 0
Complexity: 705

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