calcium bis(6-(2,4-dihydroxy-3,3-dimethylbutanamido)hexanoate)

• ChemBase ID: 185244
• Molecular Formular: C24H44CaN2O10
• Molecular Mass: 560.69156
• Monoisotopic Mass: 560.2621866
• SMILES: C(=O)(C(C(CO)(C)C)O)NCCCCCC(=O)[O-].C(=O)(C(C(CO)(C)C)O)NCCCCCC(=O)[O-].[Ca+2]
• Canonical SMILES: OCC(C(C(=O)NCCCCCC(=O)[O-])O)(C)C.OCC(C(C(=O)NCCCCCC(=O)[O-])O)(C)C.[Ca+2]
• InChI: InChI=1S/2C12H23NO5.Ca/c2*1-12(2,8-14)10(17)11(18)13-7-5-3-4-6-9(15)16;/h2*10,14,17H,3-8H2,1-2H3,(H,13,18)(H,15,16);/q;;+2/p-2
• InChIKey: VRRPUSOVTAJFKO-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: calcium bis(6-(2,4-dihydroxy-3,3-dimethylbutanamido)hexanoate)
• IUPAC Traditional name: calcium bis(6-(2,4-dihydroxy-3,3-dimethylbutanamido)hexanoate)

Database IDs

• PubChem SID: 164241154
• PubChem CID: 16396228

CALCULATED PROPERTIES

• Acid pKa: 4.207523
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.4891447
• LogD (pH = 7.4): -3.2059023
• Log P: -0.17757657
• Molar Refractivity: 76.3052 cm^3
• Polarizability: 25.78103 Å^3
• Polar Surface Area: 109.69 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: 0,5 Ca2+
• Classification: Derivatives & analogs of Natural Compounds