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

• ChemBase ID: 207119
• Molecular Formular: C23H27NO6S
• Molecular Mass: 445.52858
• Monoisotopic Mass: 445.15590859
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N[C@H](C(=O)O)CSC)C)cc1c(c2C)occ1C(C)(C)C
• Canonical SMILES: CSC[C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C(C)(C)C
• InChI: InChI=1S/C23H27NO6S/c1-11-13-7-15-16(23(3,4)5)9-29-19(15)12(2)20(13)30-22(28)14(11)8-18(25)24-17(10-31-6)21(26)27/h7,9,17H,8,10H2,1-6H3,(H,24,25)(H,26,27)/t17-/m0/s1
• InChIKey: JSOUYHCHMXHZSY-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263029
• PubChem CID: 1778107

CALCULATED PROPERTIES

• Acid pKa: 3.3981233
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6299047
• LogD (pH = 7.4): 0.3158848
• Log P: 3.7192748
• Molar Refractivity: 118.677 cm^3
• Polarizability: 46.814735 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds