zinc(2+) ion (6R,7R)-3-[(acetyloxy)methyl]-7-(5-amino-5-carboxylatopentanamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

• ChemBase ID: 181873
• Molecular Formular: C16H19N3O8SZn
• Molecular Mass: 478.78236
• Monoisotopic Mass: 477.01842758
• SMILES: N12C(=O)[C@H]([C@H]1SCC(=C2C(=O)[O-])COC(=O)C)NC(=O)CCCC(C(=O)[O-])N.[Zn+2]
• Canonical SMILES: O=C(N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)[O-])COC(=O)C)CCCC(C(=O)[O-])N.[Zn+2]
• InChI: InChI=1S/C16H21N3O8S.Zn/c1-7(20)27-5-8-6-28-14-11(13(22)19(14)12(8)16(25)26)18-10(21)4-2-3-9(17)15(23)24;/h9,11,14H,2-6,17H2,1H3,(H,18,21)(H,23,24)(H,25,26);/q;+2/p-2/t9?,11-,14-;/m1./s1
• InChIKey: TVMXJQZBKOMFQK-BJIHTTGYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: zinc(2+) ion (6R,7R)-3-[(acetyloxy)methyl]-7-(5-amino-5-carboxylatopentanamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• IUPAC Traditional name: zinc(2+) ion (6R,7R)-3-[(acetyloxy)methyl]-7-(5-amino-5-carboxylatopentanamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Database IDs

• PubChem SID: 164237783
• PubChem CID: 6451708

CALCULATED PROPERTIES

• Acid pKa: 1.8381321
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -6.068119
• LogD (pH = 7.4): -7.573742
• Log P: -4.357381
• Molar Refractivity: 117.1014 cm^3
• Polarizability: 37.399696 Å^3
• Polar Surface Area: 181.99 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Zn2+
• Classification: Derivatives & analogs of Natural Compounds