sodium (2S)-3-{[(benzyloxy)carbonyl]amino}-2-methyl-4-oxoazetidine-1-sulfonic acid

• ChemBase ID: 796406
• Molecular Formular: C12H14N2NaO6S+
• Molecular Mass: 337.30413
• Monoisotopic Mass: 337.04702646
• SMILES: [Na+].C1([C@@H](N(C1=O)S(=O)(=O)O)C)NC(=O)OCc1ccccc1
• Canonical SMILES: C[C@H]1C(NC(=O)OCc2ccccc2)C(=O)N1S(=O)(=O)O.[Na+]
• InChI: InChI=1S/C12H14N2O6S.Na/c1-8-10(11(15)14(8)21(17,18)19)13-12(16)20-7-9-5-3-2-4-6-9;/h2-6,8,10H,7H2,1H3,(H,13,16)(H,17,18,19);/q;+1/t8-,10?;/m0./s1
• InChIKey: BMYBDWQGLWRGGZ-ISRZGASSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (2S)-3-{[(benzyloxy)carbonyl]amino}-2-methyl-4-oxoazetidine-1-sulfonic acid
• IUPAC Traditional name: sodium (2S)-3-{[(benzyloxy)carbonyl]amino}-2-methyl-4-oxoazetidine-1-sulfonic acid
• Synonyms: (2S-trans)-2-Methyl-4-oxo-3-[[(phenylmethoxy)carbonyl]amino]-1-azetidinesulfonic acid monosodium salt

Database IDs

• CAS Number: 115887-91-7

CALCULATED PROPERTIES

• Molar Refractivity: 71.0036 cm^3
• Polarizability: 28.755585 Å^3
• Polar Surface Area: 113.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: -1.4615588
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8850437
• LogD (pH = 7.4): -1.8850564
• Log P: 0.4913438

PROPERTIES

Product Information

• Purity: 98%