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

• ChemBase ID: 3390
• Molecular Formular: C11H20N2O4S
• Molecular Mass: 276.3525
• Monoisotopic Mass: 276.11437813
• SMILES: CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)N/C=C/S
• Canonical SMILES: S/C=C/NC(=O)CCNC(=O)[C@@H](C(CO)(C)C)O
• InChI: InChI=1S/C11H20N2O4S/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-18/h5-6,9,14,16,18H,3-4,7H2,1-2H3,(H,12,15)(H,13,17)/b6-5+/t9-/m0/s1
• InChIKey: GVPONLWGQFZYSV-CYNONHLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2,4-dihydroxy-3,3-dimethyl-N-(2-{[(E)-2-sulfanylethenyl]carbamoyl}ethyl)butanamide
• IUPAC Traditional name: @pantothenoylaminoethenethiol
• Synonyms: Pantothenoylaminoethenethiol

Database IDs

• PubChem SID: 160966831; 46508070
• PubChem CID: 46936777

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.465423
• H Acceptors: 4
• H Donor: 5
• LogD (pH = 5.5): -1.5880065
• LogD (pH = 7.4): -1.6207274
• Log P: -1.5875703
• Molar Refractivity: 70.1203 cm^3
• Polarizability: 27.55095 Å^3
• Polar Surface Area: 98.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.16
• LOG S: -3.1
• Solubility (Water): 2.20e-01 g/l

DETAILS

DrugBank - DB03738

Drug information: experimental