calcium bis(4-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido]butanoate)

• ChemBase ID: 54807
• Molecular Formular: C20H36CaN2O10
• Molecular Mass: 504.58524
• Monoisotopic Mass: 504.19958634
• SMILES: C(=O)([C@@H](C(CO)(C)C)O)NCCCC(=O)[O-].C(=O)([C@@H](C(CO)(C)C)O)NCCCC(=O)[O-].[Ca+2]
• Canonical SMILES: OCC([C@H](C(=O)NCCCC(=O)[O-])O)(C)C.OCC([C@H](C(=O)NCCCC(=O)[O-])O)(C)C.[Ca+2]
• InChI: InChI=1S/2C10H19NO5.Ca/c2*1-10(2,6-12)8(15)9(16)11-5-3-4-7(13)14;/h2*8,12,15H,3-6H2,1-2H3,(H,11,16)(H,13,14);/q;;+2/p-2/t2*8-;/m00./s1
• InChIKey: OVXZVDMCQPLHIY-QXGOIDDHSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: calcium bis(4-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido]butanoate)
• IUPAC Traditional name: calcium bis(4-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido]butanoate)
• Synonyms: Calcium bis{4-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]butanoate}

Database IDs

• CAS Number: 17097-76-6
• MDL Number: MFCD01941641
• PubChem SID: 162059570
• PubChem CID: 28280

CALCULATED PROPERTIES

• Acid pKa: 4.374686
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.2217011
• LogD (pH = 7.4): -3.974103
• Log P: -1.0667139
• Molar Refractivity: 67.1032 cm^3
• Polarizability: 22.137447 Å^3
• Polar Surface Area: 109.69 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false