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

• ChemBase ID: 207702
• Molecular Formular: C22H25NO6S
• Molecular Mass: 431.502
• Monoisotopic Mass: 431.14025853
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)C(C)(C)C)c2)C)CC(=O)N[C@H](C(=O)O)CSC
• Canonical SMILES: CSC[C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C(C)(C)C
• InChI: InChI=1S/C22H25NO6S/c1-11-12-6-14-15(22(2,3)4)9-28-17(14)8-18(12)29-21(27)13(11)7-19(24)23-16(10-30-5)20(25)26/h6,8-9,16H,7,10H2,1-5H3,(H,23,24)(H,25,26)/t16-/m0/s1
• InChIKey: CYSXQTKDKGUAOR-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263612
• PubChem CID: 1780634

CALCULATED PROPERTIES

• Acid pKa: 3.384518
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1034807
• LogD (pH = 7.4): -0.20092443
• Log P: 3.2058535
• Molar Refractivity: 113.6358 cm^3
• Polarizability: 45.051933 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