calcium bis(4-(2,4-dihydroxy-3,3-dimethylbutanamido)-2-hydroxy-3,3-dimethylbutanoate)

• ChemBase ID: 184012
• Molecular Formular: C24H44CaN2O12
• Molecular Mass: 592.69036
• Monoisotopic Mass: 592.25201584
• SMILES: C(=O)(NCC(C(C(=O)[O-])O)(C)C)C(C(CO)(C)C)O.C(=O)(NCC(C(C(=O)[O-])O)(C)C)C(C(CO)(C)C)O.[Ca+2]
• Canonical SMILES: OCC(C(C(=O)NCC(C(C(=O)[O-])O)(C)C)O)(C)C.OCC(C(C(=O)NCC(C(C(=O)[O-])O)(C)C)O)(C)C.[Ca+2]
• InChI: InChI=1S/2C12H23NO6.Ca/c2*1-11(2,8(16)10(18)19)5-13-9(17)7(15)12(3,4)6-14;/h2*7-8,14-16H,5-6H2,1-4H3,(H,13,17)(H,18,19);/q;;+2/p-2
• InChIKey: PSIYCHUGFIEYOF-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239922
• PubChem CID: 2835833

CALCULATED PROPERTIES

• Acid pKa: 3.916973
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -2.6282382
• LogD (pH = 7.4): -4.2436404
• Log P: -1.0388987
• Molar Refractivity: 77.3111 cm^3
• Polarizability: 26.46198 Å^3
• Polar Surface Area: 129.92 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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