sodium 3-[(2R)-2,4-dihydroxy-4-methylpentanamido]propanoate

• ChemBase ID: 107928
• Molecular Formular: C9H16NNaO5
• Molecular Mass: 241.21681
• Monoisotopic Mass: 241.0926169
• SMILES: [Na+].CC(C)(O)C[C@@H](O)C(=O)NCCC(=O)[O-]
• Canonical SMILES: [O-]C(=O)CCNC(=O)[C@@H](CC(O)(C)C)O.[Na+]
• InChI: InChI=1S/C9H17NO5.Na/c1-9(2,15)5-6(11)8(14)10-4-3-7(12)13;/h6,11,15H,3-5H2,1-2H3,(H,10,14)(H,12,13);/q;+1/p-1/t6-;/m1./s1
• InChIKey: ROMBWECPDOCQMZ-FYZOBXCZSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3-[(2R)-2,4-dihydroxy-4-methylpentanamido]propanoate
• IUPAC Traditional name: sodium 3-[(2R)-2,4-dihydroxy-4-methylpentanamido]propanoate
• Synonyms: D-PANTOTHENIC ACID SODIUM SALT

Database IDs

• CAS Number: 867-81-2
• EC Number: 212-768-6
• PubChem SID: 162094004
• PubChem CID: 25022035

CALCULATED PROPERTIES

• Acid pKa: 4.3547416
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.803389
• LogD (pH = 7.4): -4.5523715
• Log P: -1.6298985
• Molar Refractivity: 62.6459 cm^3
• Polarizability: 20.320835 Å^3
• Polar Surface Area: 109.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true