3,3-dimethyl-7-oxo-6-{2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetamido}-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

• ChemBase ID: 798602
• Molecular Formular: C20H23N5O6S
• Molecular Mass: 461.49152
• Monoisotopic Mass: 461.13690448
• SMILES: N12C(C(SC1C(C2=O)NC(=O)C(c1ccccc1)NC(=O)N1C(=O)NCC1)(C)C)C(=O)O
• Canonical SMILES: O=C(C(c1ccccc1)NC(=O)N1CCNC1=O)NC1C(=O)N2C1SC(C2C(=O)O)(C)C
• InChI: InChI=1S/C20H23N5O6S/c1-20(2)13(17(28)29)25-15(27)12(16(25)32-20)22-14(26)11(10-6-4-3-5-7-10)23-19(31)24-9-8-21-18(24)30/h3-7,11-13,16H,8-9H2,1-2H3,(H,21,30)(H,22,26)(H,23,31)(H,28,29)
• InChIKey: JTWOMNBEOCYFNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-7-oxo-6-{2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetamido}-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• IUPAC Traditional name: 3,3-dimethyl-7-oxo-6-[2-(2-oxoimidazolidine-1-carbonylamino)-2-phenylacetamido]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• Synonyms: 3,3-dimethyl-7-oxo-6-(((((2-oxoimidazolidin-1-yl)carbonyl)amino)phenylacetyl)amino)-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid

Database IDs

• CAS Number: 37091-66-0

CALCULATED PROPERTIES

• Acid pKa: 3.4850655
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -2.3311994
• LogD (pH = 7.4): -3.7049859
• Log P: -0.32517126
• Molar Refractivity: 111.711 cm^3
• Polarizability: 43.685253 Å^3
• Polar Surface Area: 148.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%