(2R)-4-(methylsulfanyl)-2-(2-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)butanoic acid

• ChemBase ID: 198162
• Molecular Formular: C21H23NO6S
• Molecular Mass: 417.47542
• Monoisotopic Mass: 417.12460846
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CC(=O)N[C@@H](C(=O)O)CCSC
• Canonical SMILES: CSCC[C@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C21H23NO6S/c1-10-12(3)27-17-9-18-14(7-13(10)17)11(2)15(21(26)28-18)8-19(23)22-16(20(24)25)5-6-29-4/h7,9,16H,5-6,8H2,1-4H3,(H,22,23)(H,24,25)/t16-/m1/s1
• InChIKey: OPFBYXFAZQZKQP-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-4-(methylsulfanyl)-2-(2-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)butanoic acid
• IUPAC Traditional name: (2R)-4-(methylsulfanyl)-2-(2-{2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)butanoic acid

Database IDs

• PubChem SID: 164254072
• PubChem CID: 1752589

CALCULATED PROPERTIES

• Acid pKa: 3.4731205
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5721429
• LogD (pH = 7.4): -0.7935937
• Log P: 2.589647
• Molar Refractivity: 109.8722 cm^3
• Polarizability: 43.140003 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