(Acetylamino)[3-(2,4-dichlorophenyl)-3-oxopropyl]propanedioic acid

HCID 237018

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Basic information

CAS: 5894-54-2
Standard SMILES: CC(=O)NC(CCC(=O)c1ccc(Cl)cc1Cl)(C(=O)O)C(=O)O
InChIKey: WXCWNCBIKGLKCC-UHFFFAOYSA-N
Molecular formula: C14H13Cl2NO6
Average molar mass: 362.2 g/mol
Monoisotopic mass: 361.0119925

Names & identifiers

Preferred name: (Acetylamino)[3-(2,4-dichlorophenyl)-3-oxopropyl]propanedioic acid
IUPAC: 2-acetamido-2-[3-(2,4-dichlorophenyl)-3-oxopropyl]propanedioic acid

Names & synonyms

5894-54-2(acetylamino)[3-(2,4-dichlorophenyl)-3-oxopropyl]propanedioic acidNSC40219DTXSID40285011NSC-40219Acetamido[3-(2,4-dichlorophenyl)-3-oxopropyl]propanedioic acid

Database identifiers

CAS: 5894-54-2
PubChem CID: 237018
DTXSID: DTXSID40285011

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 121 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 6
Rotatable bonds: 7
Heavy atoms: 23
Formal charge: 0
Complexity: 495

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