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

• ChemBase ID: 195158
• Molecular Formular: C24H31N2NaO5S
• Molecular Mass: 482.56811
• Monoisotopic Mass: 482.18513738
• SMILES: N12C(C(C1=O)NC(=O)C1(c3c(OCCCC)cccc3)CCCC1)SC([C@@H]2C(=O)[O-])(C)C.[Na+]
• Canonical SMILES: CCCCOc1ccccc1C1(CCCC1)C(=O)NC1C(=O)N2C1SC([C@@H]2C(=O)[O-])(C)C.[Na+]
• InChI: InChI=1S/C24H32N2O5S.Na/c1-4-5-14-31-16-11-7-6-10-15(16)24(12-8-9-13-24)22(30)25-17-19(27)26-18(21(28)29)23(2,3)32-20(17)26;/h6-7,10-11,17-18,20H,4-5,8-9,12-14H2,1-3H3,(H,25,30)(H,28,29);/q;+1/p-1/t17?,18-,20?;/m0./s1
• InChIKey: AAUWLPAIZAGOOF-HOWIRLJRSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (2S)-6-[1-(2-butoxyphenyl)cyclopentaneamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• IUPAC Traditional name: sodium (2S)-6-[1-(2-butoxyphenyl)cyclopentaneamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

Database IDs

• PubChem SID: 164251068
• PubChem CID: 23702119

CALCULATED PROPERTIES

• Acid pKa: 3.3974087
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.681264
• LogD (pH = 7.4): 0.36774102
• Log P: 3.7713177
• Molar Refractivity: 132.177 cm^3
• Polarizability: 47.889217 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Na+
• Classification: Derivatives & analogs of Natural Compounds