alpha-Ethyl-alpha-aminopropylpenicillin

HCID 192093

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Basic information

CAS: 76741-90-7
Standard SMILES: CCC(N)(CC)C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
InChIKey: PKRSLCQCJJKZFT-KHQFGBGNSA-N
Molecular formula: C14H23N3O4S
Average molar mass: 329.42 g/mol
Monoisotopic mass: 329.1409274

Names & identifiers

Preferred name: alpha-Ethyl-alpha-aminopropylpenicillin
IUPAC: (2S,5R,6R)-6-[(2-amino-2-ethylbutanoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

Names & synonyms

alpha-Ethyl-alpha-aminopropylpenicillin76741-90-7DTXSID00227558(2S,5R,6R)-6-(2-AMINO-2-ETHYLBUTANAMIDO)-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACID4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-((2-amino-2-ethyl-1-oxobutyl)amino)-3,3-dimethyl-7-oxo-, (2S-(2alpha,5alpha,6beta))-

Database identifiers

CAS: 76741-90-7
PubChem CID: 192093
DTXSID: DTXSID00227558

Properties

Computed structural properties

XLogP: -1.1
Topological polar surface area: 138 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 6
Rotatable bonds: 5
Heavy atoms: 22
Formal charge: 0
Complexity: 518

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