4-amino-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4,6-dicarboxylic acid

• ChemBase ID: 128147
• Molecular Formular: C7H9NO6S
• Molecular Mass: 235.21446
• Monoisotopic Mass: 235.01505801
• SMILES: O=S1(=O)CC(N)(C(=O)O)C2C1C2C(=O)O
• Canonical SMILES: OC(=O)C1C2C1S(=O)(=O)CC2(N)C(=O)O
• InChI: InChI=1S/C7H9NO6S/c8-7(6(11)12)1-15(13,14)4-2(3(4)7)5(9)10/h2-4H,1,8H2,(H,9,10)(H,11,12)
• InChIKey: AVDUGNCTZRCAHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2,2-dioxo-2λ^6-thiabicyclo[3.1.0]hexane-4,6-dicarboxylic acid
• IUPAC Traditional name: 4-amino-2,2-dioxo-2λ^6-thiabicyclo[3.1.0]hexane-4,6-dicarboxylic acid
• Synonyms: LY-404,039

Database IDs

• PubChem SID: 162222461
• PubChem CID: 69624988; 9834591
• Wikipedia Title: LY-404,039

CALCULATED PROPERTIES

• Acid pKa: 1.1249534
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -6.910639
• LogD (pH = 7.4): -8.289731
• Log P: -4.8649364
• Molar Refractivity: 44.9521 cm^3
• Polarizability: 19.282328 Å^3
• Polar Surface Area: 134.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true