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

• ChemBase ID: 187111
• Molecular Formular: C17H24N2O5S
• Molecular Mass: 368.44786
• Monoisotopic Mass: 368.14059288
• SMILES: [C@]12(C(=O)OC(c3nc(sc3)N)(C1)C)C(=O)OC(C2)COCCC(C)C
• Canonical SMILES: CC(CCOCC1OC(=O)[C@]2(C1)CC(OC2=O)(C)c1csc(n1)N)C
• InChI: InChI=1S/C17H24N2O5S/c1-10(2)4-5-22-7-11-6-17(13(20)23-11)9-16(3,24-14(17)21)12-8-25-15(18)19-12/h8,10-11H,4-7,9H2,1-3H3,(H2,18,19)/t11?,16?,17-/m0/s1
• InChIKey: LGDSYPRYABNHCB-XCKKERBNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243021
• PubChem CID: 16396739

CALCULATED PROPERTIES

• Acid pKa: 16.594366
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6885047
• LogD (pH = 7.4): 2.7009385
• Log P: 2.7010994
• Molar Refractivity: 91.2053 cm^3
• Polarizability: 35.91247 Å^3
• Polar Surface Area: 100.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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