sodium (2R,5S,6S)-6-[(2S)-2-[(3-methanesulfonyl-2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

• ChemBase ID: 312982
• Molecular Formular: C21H24N5NaO8S2
• Molecular Mass: 561.56373
• Monoisotopic Mass: 561.09639903
• SMILES: N1(C(=O)N(CC1)C(=O)N[C@H](C(=O)N[C@@H]1[C@H]2N(C1=O)[C@@H](C(S2)(C)C)C(=O)[O-])c1ccccc1)S(=O)(=O)C.[Na+]
• Canonical SMILES: O=C([C@H](c1ccccc1)NC(=O)N1CCN(C1=O)S(=O)(=O)C)N[C@H]1C(=O)N2[C@H]1SC([C@H]2C(=O)[O-])(C)C.[Na+]
• InChI: InChI=1S/C21H25N5O8S2.Na/c1-21(2)14(18(29)30)26-16(28)13(17(26)35-21)22-15(27)12(11-7-5-4-6-8-11)23-19(31)24-9-10-25(20(24)32)36(3,33)34;/h4-8,12-14,17H,9-10H2,1-3H3,(H,22,27)(H,23,31)(H,29,30);/q;+1/p-1/t12-,13-,14+,17-;/m0./s1
• InChIKey: GTGQRSIMEUWHPA-WWTFEFDFSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (2R,5S,6S)-6-[(2S)-2-[(3-methanesulfonyl-2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• IUPAC Traditional name: sodium (2R,5S,6S)-6-[(2S)-2-(3-methanesulfonyl-2-oxoimidazolidine-1-carbonylamino)-2-phenylacetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• Synonyms: Mezlocillin Sodium

Database IDs

• CAS Number: 42057-22-7

CALCULATED PROPERTIES

• Acid pKa: 3.4850655
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -2.8475525
• LogD (pH = 7.4): -4.221354
• Log P: -0.8415242
• Molar Refractivity: 135.715 cm^3
• Polarizability: 49.70211 Å^3
• Polar Surface Area: 176.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: Sodium