6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

• ChemBase ID: 11432
• Molecular Formular: C8H12N2O3S
• Molecular Mass: 216.25748
• Monoisotopic Mass: 216.05686325
• SMILES: N12C(C(C1=O)N)SC(C2C(=O)O)(C)C
• Canonical SMILES: OC(=O)C1N2C(=O)C(C2SC1(C)C)N
• InChI: InChI=1S/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)
• InChIKey: NGHVIOIJCVXTGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• IUPAC Traditional name: penin
• Synonyms: 6-Amino-3,3-dimethyl-7-oxo-4-thia-1-aza-bicyclo[3.2.0]heptane-2-carboxylic acid

Database IDs

• MDL Number: MFCD00066769
• PubChem SID: 160974739
• PubChem CID: 162

CALCULATED PROPERTIES

• Acid pKa: 3.415152
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.8350077
• LogD (pH = 7.4): -3.1041005
• Log P: -2.8378367
• Molar Refractivity: 50.3621 cm^3
• Polarizability: 20.43413 Å^3
• Polar Surface Area: 83.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false