(5S)-3-(2-amino-1,3-thiazol-4-yl)-3-methyl-8-[(2-methylpropoxy)methyl]-2,7-dioxaspiro[4.4]nonane-1,6-dione

• ChemBase ID: 187093
• Molecular Formular: C16H22N2O5S
• Molecular Mass: 354.42128
• Monoisotopic Mass: 354.12494281
• SMILES: [C@]12(C(=O)OC(c3nc(sc3)N)(C1)C)C(=O)OC(C2)COCC(C)C
• Canonical SMILES: CC(COCC1OC(=O)[C@]2(C1)CC(OC2=O)(C)c1csc(n1)N)C
• InChI: InChI=1S/C16H22N2O5S/c1-9(2)5-21-6-10-4-16(12(19)22-10)8-15(3,23-13(16)20)11-7-24-14(17)18-11/h7,9-10H,4-6,8H2,1-3H3,(H2,17,18)/t10?,15?,16-/m0/s1
• InChIKey: RQPYOCLYNKQFLM-XTQHVIMUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S)-3-(2-amino-1,3-thiazol-4-yl)-3-methyl-8-[(2-methylpropoxy)methyl]-2,7-dioxaspiro[4.4]nonane-1,6-dione
• IUPAC Traditional name: (5S)-3-(2-amino-1,3-thiazol-4-yl)-3-methyl-8-[(2-methylpropoxy)methyl]-2,7-dioxaspiro[4.4]nonane-1,6-dione

Database IDs

• PubChem SID: 164243003
• PubChem CID: 16396732

CALCULATED PROPERTIES

• Acid pKa: 16.594366
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3218896
• LogD (pH = 7.4): 2.3343234
• Log P: 2.3344843
• Molar Refractivity: 86.5273 cm^3
• Polarizability: 34.08837 Å^3
• Polar Surface Area: 100.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers (2:1)
• Classification: Derivatives & analogs of Natural Compounds