2,4-dihydroxy-3,3-dimethyl-N-{2-[(2-sulfanylethyl)carbamoyl]ethyl}butanamide

• ChemBase ID: 128812
• Molecular Formular: C11H22N2O4S
• Molecular Mass: 278.36838
• Monoisotopic Mass: 278.13002819
• SMILES: CC(C)(CO)C(O)C(=O)NCCC(=O)NCCS
• Canonical SMILES: SCCNC(=O)CCNC(=O)C(C(CO)(C)C)O
• InChI: InChI=1S/C11H22N2O4S/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-18/h9,14,16,18H,3-7H2,1-2H3,(H,12,15)(H,13,17)
• InChIKey: ZNXZGRMVNNHPCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dihydroxy-3,3-dimethyl-N-{2-[(2-sulfanylethyl)carbamoyl]ethyl}butanamide
• IUPAC Traditional name: pantetheine
• Synonyms: Pantetheine; Pantetheine

Database IDs

• CAS Number: 496-65-1
• EC Number: 207-824-1
• Beilstein Number: 1714196 R
• PubChem SID: 162223116
• PubChem CID: 479
• CHEBI ID: 16753
• Chemspider ID: 466
• KEGG ID: C00831
• MeSH Name: Pantetheine
• Wikipedia Title: Pantetheine

CALCULATED PROPERTIES

• Acid pKa: 10.070383
• H Acceptors: 4
• H Donor: 5
• LogD (pH = 5.5): -1.5332927
• LogD (pH = 7.4): -1.5341419
• Log P: -1.5332817
• Molar Refractivity: 70.7049 cm^3
• Polarizability: 27.788866 Å^3
• Polar Surface Area: 98.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true