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

• ChemBase ID: 261523
• Molecular Formular: C16H17KN2O4S
• Molecular Mass: 372.48048
• Monoisotopic Mass: 372.05460971
• SMILES: N12[C@H](C(C1=O)NC(=O)Cc1ccccc1)SC(C2C(=O)[O-])(C)C.[K+]
• Canonical SMILES: O=C(Cc1ccccc1)NC1C(=O)N2[C@H]1SC(C2C(=O)[O-])(C)C.[K+]
• InChI: InChI=1S/C16H18N2O4S.K/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-;/m0./s1
• InChIKey: IYNDLOXRXUOGIU-PMIXEWDISA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12912912
• PubChem SID: 164317433
• PubChem CID: 45791821

CALCULATED PROPERTIES

• Acid pKa: 3.5292811
• 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

Physical Property

• Hydrophobicity(logP): 0.0

Product Information

• Purity: 95%