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

• ChemBase ID: 287490
• Molecular Formular: C9H16NNaO5
• Molecular Mass: 241.21681
• Monoisotopic Mass: 241.0926169
• SMILES: O=C([O-])CCNC(=O)[C@H](O)C(C)(C)CO.[Na+]
• Canonical SMILES: OCC([C@H](C(=O)NCCC(=O)[O-])O)(C)C.[Na+]
• InChI: InChI=1S/C9H17NO5.Na/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13;/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13);/q;+1/p-1/t7-;/m0./s1
• InChIKey: GQTHJBOWLPZUOI-FJXQXJEOSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido]propanoate
• IUPAC Traditional name: sodium pantothenate
• Synonyms: Sodium (R)-3-(2,4-dihydroxy-3,3-dimethylbutanamido)propanoate

Database IDs

• CAS Number: 867-81-2
• MDL Number: MFCD00002767
• PubChem SID: 180673021
• PubChem CID: 23679004

CALCULATED PROPERTIES

• Acid pKa: 4.3547416
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.5288656
• LogD (pH = 7.4): -4.2778497
• Log P: -1.355375
• Molar Refractivity: 62.3482 cm^3
• Polarizability: 20.320835 Å^3
• Polar Surface Area: 109.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%