sodium (5R,6R)-6-(3-{5-[(4-methoxyphenyl)methyl]oxolan-2-yl}propanamido)-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

• ChemBase ID: 199011
• Molecular Formular: C23H31N2NaO5S
• Molecular Mass: 470.55741
• Monoisotopic Mass: 470.18513738
• SMILES: N12[C@H](SC(C1C(=O)[O-])(C)C)[C@@H](C2)NC(=O)CCC1OC(Cc2ccc(cc2)OC)CC1.[Na+]
• Canonical SMILES: COc1ccc(cc1)CC1CCC(O1)CCC(=O)N[C@@H]1CN2[C@@H]1SC(C2C(=O)[O-])(C)C.[Na+]
• InChI: InChI=1S/C23H32N2O5S.Na/c1-23(2)20(22(27)28)25-13-18(21(25)31-23)24-19(26)11-10-16-8-9-17(30-16)12-14-4-6-15(29-3)7-5-14;/h4-7,16-18,20-21H,8-13H2,1-3H3,(H,24,26)(H,27,28);/q;+1/p-1/t16?,17?,18-,20?,21-;/m1./s1
• InChIKey: ZKKKPADDDDPUOQ-JUUVSAMXSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (5R,6R)-6-(3-{5-[(4-methoxyphenyl)methyl]oxolan-2-yl}propanamido)-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• IUPAC Traditional name: sodium (5R,6R)-6-(3-{5-[(4-methoxyphenyl)methyl]oxolan-2-yl}propanamido)-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

Database IDs

• PubChem SID: 164254921
• PubChem CID: 42648581

CALCULATED PROPERTIES

• Acid pKa: 2.8187516
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2212094
• LogD (pH = 7.4): -0.4136192
• Log P: 2.1145508
• Molar Refractivity: 129.5068 cm^3
• Polarizability: 46.974243 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Na+
• Description: Stereoisomers (5 chiral centers)
• Classification: Rare Derivatives of Natural Compounds