3-methyl-2-(3-methyl-2-{[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]formamido}butanamido)butanoic acid

• ChemBase ID: 193814
• Molecular Formular: C22H36N2O9
• Molecular Mass: 472.52924
• Monoisotopic Mass: 472.24208074
• SMILES: [C@H]12[C@H]([C@H](O[C@H]3[C@@H]1OC(O3)(C)C)C(=O)NC(C(=O)NC(C(=O)O)C(C)C)C(C)C)OC(O2)(C)C
• Canonical SMILES: CC(C(C(=O)NC(C(=O)O)C(C)C)NC(=O)[C@H]1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C)C
• InChI: InChI=1S/C22H36N2O9/c1-9(2)11(17(25)24-12(10(3)4)19(27)28)23-18(26)15-13-14(31-21(5,6)30-13)16-20(29-15)33-22(7,8)32-16/h9-16,20H,1-8H3,(H,23,26)(H,24,25)(H,27,28)/t11?,12?,13-,14+,15+,16-,20-/m1/s1
• InChIKey: KITUNTLZXUHISK-WXZDTBKYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-(3-methyl-2-{[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^2,^6]dodecan-8-yl]formamido}butanamido)butanoic acid
• IUPAC Traditional name: 3-methyl-2-(3-methyl-2-{[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^2,^6]dodecan-8-yl]formamido}butanamido)butanoic acid

Database IDs

• PubChem SID: 164249724
• PubChem CID: 16398186

CALCULATED PROPERTIES

• Acid pKa: 3.680354
• H Acceptors: 9
• H Donor: 3
• LogD (pH = 5.5): -0.3232484
• LogD (pH = 7.4): -1.8187513
• Log P: 1.494537
• Molar Refractivity: 112.7908 cm^3
• Polarizability: 45.68685 Å^3
• Polar Surface Area: 141.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds