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

• ChemBase ID: 313031
• Molecular Formular: C16H17N2NaO4S
• Molecular Mass: 356.37195
• Monoisotopic Mass: 356.08067232
• SMILES: N12[C@@H]([C@@H](C2=O)NC(=O)Cc2ccccc2)SC([C@@H]1C(=O)[O-])(C)C.[Na+]
• Canonical SMILES: O=C(Cc1ccccc1)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)[O-])(C)C.[Na+]
• InChI: InChI=1S/C16H18N2O4S.Na/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9;/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);/q;+1/p-1/t11-,12+,14-;/m1./s1
• InChIKey: FCPVYOBCFFNJFS-LQDWTQKMSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (2S,5R,6R)-3,3-dimethyl-7-oxo-6-(2-phenylacetamido)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• IUPAC Traditional name: sodium benzylpenicillin(1-)
• Synonyms: Benzylpenicillin sodium

Database IDs

• CAS Number: 69-57-8

CALCULATED PROPERTIES

• Acid pKa: 3.529281
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8828292
• LogD (pH = 7.4): -2.2857618
• Log P: 1.080678
• Molar Refractivity: 95.3649 cm^3
• Polarizability: 33.23371 Å^3
• Polar Surface Area: 89.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: Sodium