(2R)-2-{2-[3-(4-chlorophenyl)-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetamido}-3-(methylsulfanyl)propanoic acid

• ChemBase ID: 206815
• Molecular Formular: C25H22ClNO6S
• Molecular Mass: 499.96328
• Monoisotopic Mass: 499.08563611
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N[C@H](C(=O)O)CSC)C)cc1c(c2C)occ1c1ccc(cc1)Cl
• Canonical SMILES: CSC[C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1c1ccc(cc1)Cl
• InChI: InChI=1S/C25H22ClNO6S/c1-12-16-8-18-19(14-4-6-15(26)7-5-14)10-32-22(18)13(2)23(16)33-25(31)17(12)9-21(28)27-20(11-34-3)24(29)30/h4-8,10,20H,9,11H2,1-3H3,(H,27,28)(H,29,30)/t20-/m0/s1
• InChIKey: GUKIGDKWWYZUDY-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{2-[3-(4-chlorophenyl)-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-(4-chlorophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetamido}-3-(methylsulfanyl)propanoic acid

Database IDs

• PubChem SID: 164262725
• PubChem CID: 1777274

CALCULATED PROPERTIES

• Acid pKa: 3.3944297
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3325877
• LogD (pH = 7.4): 1.0211712
• Log P: 4.4254885
• Molar Refractivity: 129.9521 cm^3
• Polarizability: 52.328278 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