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

• ChemBase ID: 206713
• Molecular Formular: C21H23NO6S
• Molecular Mass: 417.47542
• Monoisotopic Mass: 417.12460846
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)N[C@H](C(=O)O)CCSCC
• Canonical SMILES: CCSCC[C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C21H23NO6S/c1-4-29-6-5-16(20(24)25)22-19(23)8-15-12(3)14-7-13-11(2)10-27-17(13)9-18(14)28-21(15)26/h7,9-10,16H,4-6,8H2,1-3H3,(H,22,23)(H,24,25)
• InChIKey: VHATXJKTYVRTBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262623
• PubChem CID: 3721770

CALCULATED PROPERTIES

• Acid pKa: 3.5344362
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6845693
• LogD (pH = 7.4): -0.72169733
• Log P: 2.6431158
• Molar Refractivity: 109.5203 cm^3
• Polarizability: 43.21738 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds