2-(2,4-dihydroxy-3,3-dimethylbutanamido)ethane-1-sulfonic acid sodium

• ChemBase ID: 110834
• Molecular Formular: C8H17NNaO6S
• Molecular Mass: 278.27845
• Monoisotopic Mass: 278.06742755
• SMILES: [Na].CC(C)(CO)C(O)C(=O)NCCS(=O)(=O)O
• Canonical SMILES: OCC(C(C(=O)NCCS(=O)(=O)O)O)(C)C.[Na]
• InChI: InChI=1S/C8H17NO6S.Na/c1-8(2,5-10)6(11)7(12)9-3-4-16(13,14)15;/h6,10-11H,3-5H2,1-2H3,(H,9,12)(H,13,14,15)
• InChIKey: IBGRDPFAZYUSEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dihydroxy-3,3-dimethylbutanamido)ethane-1-sulfonic acid sodium
• IUPAC Traditional name: 2-(2,4-dihydroxy-3,3-dimethylbutanamido)ethanesulfonic acid sodium; 2-(2,4-dihydroxy-3,3-dimethylbutanamido)ethanesulfonic acid potassium
• Synonyms: DL-Pantoyltaurine sodium salt; DL-PANTOYLTAURINE, NA SALT; DL-泛磺酸 钠盐

Database IDs

• CAS Number: 74525-23-8
• MDL Number: MFCD00067424
• PubChem SID: 162103057; 24898386
• PubChem CID: 16219845

CALCULATED PROPERTIES

• Acid pKa: -0.89000916
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -4.4264374
• LogD (pH = 7.4): -4.426481
• Log P: -2.978775
• Molar Refractivity: 55.4134 cm^3
• Polarizability: 22.799322 Å^3
• Polar Surface Area: 123.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

DETAILS

MP Biomedicals - 05216520

MP Biomedicals Rare Chemical collection

Sigma Aldrich - P3066

Other Notes
Sulfonic acid analog of pantothenic acid.