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

• ChemBase ID: 187484
• Molecular Formular: C15H20N2O5S
• Molecular Mass: 340.3947
• Monoisotopic Mass: 340.10929275
• SMILES: [C@]12(C(=O)OC(c3nc(sc3)N)(C1)C)C(=O)OC(C2)COCCC
• Canonical SMILES: CC1(C[C@@]2(C(=O)O1)CC(OC2=O)COCCC)c1csc(n1)N
• InChI: InChI=1S/C15H20N2O5S/c1-3-4-20-6-9-5-15(11(18)21-9)8-14(2,22-12(15)19)10-7-23-13(16)17-10/h7,9H,3-6,8H2,1-2H3,(H2,16,17)/t9?,14?,15-/m0/s1
• InChIKey: UVBVHSSYOFXGJL-DHNJHZJKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243394
• PubChem CID: 16396832

CALCULATED PROPERTIES

• Log P: 1.9695116
• Molar Refractivity: 82.0557 cm^3
• Polarizability: 32.266315 Å^3
• Polar Surface Area: 100.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 16.594366
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9569168
• LogD (pH = 7.4): 1.9693506

PROPERTIES

Product Information

• Description: Diastereomers (3:1)
• Classification: Rare Derivatives of Natural Compounds