dipotassium (2S)-2-{[(6R,7R)-3-methyl-8-oxo-7-(2-phenylacetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]formamido}pentanedioate

• ChemBase ID: 182614
• Molecular Formular: C21H21K2N3O7S
• Molecular Mass: 537.66894
• Monoisotopic Mass: 537.03743439
• SMILES: N12C(=O)[C@H]([C@H]1SCC(=C2C(=O)N[C@H](C(=O)[O-])CCC(=O)[O-])C)NC(=O)Cc1ccccc1.[K+].[K+]
• Canonical SMILES: O=C(C1=C(C)CS[C@H]2N1C(=O)[C@H]2NC(=O)Cc1ccccc1)N[C@H](C(=O)[O-])CCC(=O)[O-].[K+].[K+]
• InChI: InChI=1S/C21H23N3O7S.2K/c1-11-10-32-20-16(23-14(25)9-12-5-3-2-4-6-12)19(29)24(20)17(11)18(28)22-13(21(30)31)7-8-15(26)27;;/h2-6,13,16,20H,7-10H2,1H3,(H,22,28)(H,23,25)(H,26,27)(H,30,31);;/q;2*+1/p-2/t13-,16+,20+;;/m0../s1
• InChIKey: JPOLVRCEAAQETD-GYOURLEBSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: dipotassium (2S)-2-{[(6R,7R)-3-methyl-8-oxo-7-(2-phenylacetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]formamido}pentanedioate
• IUPAC Traditional name: dipotassium (2S)-2-{[(6R,7R)-3-methyl-8-oxo-7-(2-phenylacetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]formamido}pentanedioate

Database IDs

• PubChem SID: 164238524
• PubChem CID: 16395486

CALCULATED PROPERTIES

• Acid pKa: 3.3788252
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.4345138
• LogD (pH = 7.4): -6.468735
• Log P: 0.053367577
• Molar Refractivity: 135.7399 cm^3
• Polarizability: 43.920616 Å^3
• Polar Surface Area: 158.77 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: 2 K+
• Classification: Rare Derivatives of Natural Compounds