(2S)-3-amino-2-methyl-4-oxoazetidine-1-sulfonic acid

• ChemBase ID: 796405
• Molecular Formular: C4H8N2O4S
• Molecular Mass: 180.18232
• Monoisotopic Mass: 180.02047775
• SMILES: C1([C@@H](N(C1=O)S(=O)(=O)O)C)N
• Canonical SMILES: C[C@H]1C(N)C(=O)N1S(=O)(=O)O
• InChI: InChI=1S/C4H8N2O4S/c1-2-3(5)4(7)6(2)11(8,9)10/h2-3H,5H2,1H3,(H,8,9,10)/t2-,3?/m0/s1
• InChIKey: ISUIVWNWEDIHJD-SCQFTWEKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-amino-2-methyl-4-oxoazetidine-1-sulfonic acid
• IUPAC Traditional name: (2S)-3-amino-2-methyl-4-oxoazetidine-1-sulfonic acid
• Synonyms: (2S-trans)-3-Amino-2-methyl-4-oxoazetidine-1-sulphonic acid

Database IDs

• CAS Number: 80082-65-1

CALCULATED PROPERTIES

• Acid pKa: -1.7366264
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.7792308
• LogD (pH = 7.4): -3.747483
• Log P: -2.6808972
• Molar Refractivity: 35.3236 cm^3
• Polarizability: 15.160239 Å^3
• Polar Surface Area: 100.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%