methyl (2S)-4-(methylsulfanyl)-2-(2-{4-oxo-3,4-dihydrospiro[1-benzopyran-2,1'-cyclohexane]-7-yloxy}acetamido)butanoate

• ChemBase ID: 221757
• Molecular Formular: C22H29NO6S
• Molecular Mass: 435.53376
• Monoisotopic Mass: 435.17155865
• SMILES: c12c(C(=O)CC3(O1)CCCCC3)ccc(c2)OCC(=O)N[C@H](C(=O)OC)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)OC)NC(=O)COc1ccc2c(c1)OC1(CC2=O)CCCCC1
• InChI: InChI=1S/C22H29NO6S/c1-27-21(26)17(8-11-30-2)23-20(25)14-28-15-6-7-16-18(24)13-22(29-19(16)12-15)9-4-3-5-10-22/h6-7,12,17H,3-5,8-11,13-14H2,1-2H3,(H,23,25)/t17-/m0/s1
• InChIKey: HTSLOLQBGDIUHC-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-4-(methylsulfanyl)-2-(2-{4-oxo-3,4-dihydrospiro[1-benzopyran-2,1'-cyclohexane]-7-yloxy}acetamido)butanoate
• IUPAC Traditional name: methyl (2S)-4-(methylsulfanyl)-2-(2-{4-oxo-3H-spiro[1-benzopyran-2,1'-cyclohexane]-7-yloxy}acetamido)butanoate

Database IDs

• PubChem SID: 164277667
• PubChem CID: 29148157

CALCULATED PROPERTIES

• Acid pKa: 11.614567
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6157184
• LogD (pH = 7.4): 2.615695
• Log P: 2.6157186
• Molar Refractivity: 113.6711 cm^3
• Polarizability: 44.825542 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds