disodium (5R,6R)-6-[4-(4-butoxyphenyl)-4-carboxylatobutanamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

• ChemBase ID: 182222
• Molecular Formular: C23H28N2Na2O7S
• Molecular Mass: 522.52216
• Monoisotopic Mass: 522.14126081
• SMILES: N12[C@@H]([C@@H](C1=O)NC(=O)CCC(C(=O)[O-])c1ccc(cc1)OCCCC)SC(C2C(=O)[O-])(C)C.[Na+].[Na+]
• Canonical SMILES: CCCCOc1ccc(cc1)C(C(=O)[O-])CCC(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C2C(=O)[O-])(C)C.[Na+].[Na+]
• InChI: InChI=1S/C23H30N2O7S.2Na/c1-4-5-12-32-14-8-6-13(7-9-14)15(21(28)29)10-11-16(26)24-17-19(27)25-18(22(30)31)23(2,3)33-20(17)25;;/h6-9,15,17-18,20H,4-5,10-12H2,1-3H3,(H,24,26)(H,28,29)(H,30,31);;/q;2*+1/p-2/t15?,17-,18?,20-;;/m1../s1
• InChIKey: ZOOHVIPLYBCSMI-VPNMMDGFSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium (5R,6R)-6-[4-(4-butoxyphenyl)-4-carboxylatobutanamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• IUPAC Traditional name: disodium (5R,6R)-6-[4-(4-butoxyphenyl)-4-carboxylatobutanamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

Database IDs

• PubChem SID: 164238132
• PubChem CID: 42648516

CALCULATED PROPERTIES

• Molar Refractivity: 141.9807 cm^3
• Polarizability: 47.25777 Å^3
• Polar Surface Area: 138.9 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false
• Acid pKa: 3.3917646
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.2304436
• LogD (pH = 7.4): -4.2430983
• Log P: 2.3587875

PROPERTIES

Product Information

• Salt Data: 2 Na+
• Description: Diastereomers
• Classification: Rare Derivatives of Natural Compounds