(2R)-3-(methylsulfanyl)-2-(2-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)propanoic acid

• ChemBase ID: 205123
• Molecular Formular: C21H23NO6S
• Molecular Mass: 417.47542
• Monoisotopic Mass: 417.12460846
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N[C@H](C(=O)O)CSC)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: CSC[C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C
• InChI: InChI=1S/C21H23NO6S/c1-9-12(4)27-18-11(3)19-14(6-13(9)18)10(2)15(21(26)28-19)7-17(23)22-16(8-29-5)20(24)25/h6,16H,7-8H2,1-5H3,(H,22,23)(H,24,25)/t16-/m0/s1
• InChIKey: YCCXTEZSQLIRGU-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-(methylsulfanyl)-2-(2-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)propanoic acid
• IUPAC Traditional name: (2R)-3-(methylsulfanyl)-2-(2-{2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)propanoic acid

Database IDs

• PubChem SID: 164261033
• PubChem CID: 1771992

CALCULATED PROPERTIES

• Acid pKa: 3.4021597
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8016899
• LogD (pH = 7.4): -0.5151685
• Log P: 2.8872013
• Molar Refractivity: 110.202 cm^3
• Polarizability: 43.06684 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds