(2R)-3-(benzylsulfanyl)-2-[2-({3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)acetamido]propanoic acid

• ChemBase ID: 205445
• Molecular Formular: C26H27NO6S
• Molecular Mass: 481.56068
• Monoisotopic Mass: 481.15590859
• SMILES: c12c3c(oc(=O)c1CCCC2)cc(cc3OCC(=O)N[C@H](C(=O)O)CSCc1ccccc1)C
• Canonical SMILES: O=C(N[C@H](C(=O)O)CSCc1ccccc1)COc1cc(C)cc2c1c1CCCCc1c(=O)o2
• InChI: InChI=1S/C26H27NO6S/c1-16-11-21(24-18-9-5-6-10-19(18)26(31)33-22(24)12-16)32-13-23(28)27-20(25(29)30)15-34-14-17-7-3-2-4-8-17/h2-4,7-8,11-12,20H,5-6,9-10,13-15H2,1H3,(H,27,28)(H,29,30)/t20-/m0/s1
• InChIKey: BMQYKHVXVKUCCQ-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-(benzylsulfanyl)-2-[2-({3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)acetamido]propanoic acid
• IUPAC Traditional name: (2R)-3-(benzylsulfanyl)-2-[2-({3-methyl-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)acetamido]propanoic acid

Database IDs

• PubChem SID: 164261355
• PubChem CID: 1773329

CALCULATED PROPERTIES

• Acid pKa: 3.3563046
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.1278908
• LogD (pH = 7.4): 0.8436337
• Log P: 4.257187
• Molar Refractivity: 129.513 cm^3
• Polarizability: 50.225346 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds