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

• ChemBase ID: 206602
• Molecular Formular: C20H23NO6S
• Molecular Mass: 405.46472
• Monoisotopic Mass: 405.12460846
• SMILES: c12c3c(oc(=O)c1CCCC2)cc(cc3OCC(=O)N[C@H](C(=O)O)CSC)C
• Canonical SMILES: CSC[C@@H](C(=O)O)NC(=O)COc1cc(C)cc2c1c1CCCCc1c(=O)o2
• InChI: InChI=1S/C20H23NO6S/c1-11-7-15(26-9-17(22)21-14(10-28-2)19(23)24)18-12-5-3-4-6-13(12)20(25)27-16(18)8-11/h7-8,14H,3-6,9-10H2,1-2H3,(H,21,22)(H,23,24)/t14-/m0/s1
• InChIKey: JBNBVVQCBYPKEL-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262512
• PubChem CID: 1776098

CALCULATED PROPERTIES

• Acid pKa: 3.156451
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.3183993
• LogD (pH = 7.4): -0.8163036
• Log P: 2.6364918
• Molar Refractivity: 104.8512 cm^3
• Polarizability: 40.678593 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds