tetrabutylazanium (2S,3S)-3-{[(benzyloxy)carbonyl]amino}-2-methyl-4-oxoazetidine-1-sulfonate

• ChemBase ID: 161698
• Molecular Formular: C28H49N3O6S
• Molecular Mass: 555.77016
• Monoisotopic Mass: 555.3342073
• SMILES: C1(=O)[C@H]([C@@H](N1S(=O)(=O)[O-])C)NC(=O)OCc1ccccc1.[N+](CCCC)(CCCC)(CCCC)CCCC
• Canonical SMILES: C[C@H]1[C@H](NC(=O)OCc2ccccc2)C(=O)N1S(=O)(=O)[O-].CCCC[N+](CCCC)(CCCC)CCCC
• InChI: InChI=1S/C16H36N.C12H14N2O6S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-8-10(11(15)14(8)21(17,18)19)13-12(16)20-7-9-5-3-2-4-6-9/h5-16H2,1-4H3;2-6,8,10H,7H2,1H3,(H,13,16)(H,17,18,19)/q+1;/p-1/t;8-,10-/m.0/s1
• InChIKey: OXRIILANARZVDB-CGUPRBNSSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrabutylazanium (2S,3S)-3-{[(benzyloxy)carbonyl]amino}-2-methyl-4-oxoazetidine-1-sulfonate
• IUPAC Traditional name: tetrabutylammonium (2S,3S)-3-{[(benzyloxy)carbonyl]amino}-2-methyl-4-oxoazetidine-1-sulfonate
• Synonyms: (2S,3S)-2-Methyl-4-oxo-3-[[(phenylmethoxy)carbonyl]amino]-1-azetidinesulfonate N,N,N-Tributyl-1-butanaminium; trans-2-Methyl-4-oxo-3-[[(phenylmethoxy)carbonyl]amino]-1-azetidinesulfonic Acid N,N,N-Tributyl-1-Butanaminium; (2S,3S)-3-Benzyloxycarbonylamino-2-methyl-4-oxo-1-azetidinesulfonic Acid Tetrabutylammonium Salt

Database IDs

• CAS Number: 80082-62-8
• PubChem SID: 162255833
• PubChem CID: 13631608

CALCULATED PROPERTIES

• Acid pKa: -1.4615588
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8850437
• LogD (pH = 7.4): -1.8850564
• Log P: 0.4913438
• Molar Refractivity: 69.8819 cm^3
• Polarizability: 28.472092 Å^3
• Polar Surface Area: 115.84 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false