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)propanoic acid

• ChemBase ID: 193558
• Molecular Formular: C20H32N2O9
• Molecular Mass: 444.47608
• Monoisotopic Mass: 444.21078061
• 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)OC(O2)(C)C
• Canonical SMILES: CC(C(C(=O)NC(C(=O)O)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/C20H32N2O9/c1-8(2)10(15(23)21-9(3)17(25)26)22-16(24)13-11-12(29-19(4,5)28-11)14-18(27-13)31-20(6,7)30-14/h8-14,18H,1-7H3,(H,21,23)(H,22,24)(H,25,26)/t9?,10?,11-,12+,13+,14-,18-/m1/s1
• InChIKey: DRZJBMUBFNUJCT-YQMOZFOSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 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)propanoic acid
• IUPAC Traditional name: 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)propanoic acid

Database IDs

• PubChem SID: 164249468
• PubChem CID: 16398134

CALCULATED PROPERTIES

• Acid pKa: 3.554666
• H Acceptors: 9
• H Donor: 3
• LogD (pH = 5.5): -1.33202
• LogD (pH = 7.4): -2.7512937
• Log P: 0.6070418
• Molar Refractivity: 103.7952 cm^3
• Polarizability: 42.047066 Å^3
• Polar Surface Area: 141.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds