(2R)-2-(2-{[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetamido)-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 183927
• Molecular Formular: C26H27NO8S
• Molecular Mass: 513.55948
• Monoisotopic Mass: 513.14573783
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=O)N[C@@H](C(=O)O)CCSC)cc2)c1cc2c(OCCCO2)cc1
• Canonical SMILES: CSCC[C@H](C(=O)O)NC(=O)COc1ccc2c(c1)oc(c(c2=O)c1ccc2c(c1)OCCCO2)C
• InChI: InChI=1S/C26H27NO8S/c1-15-24(16-4-7-20-22(12-16)33-10-3-9-32-20)25(29)18-6-5-17(13-21(18)35-15)34-14-23(28)27-19(26(30)31)8-11-36-2/h4-7,12-13,19H,3,8-11,14H2,1-2H3,(H,27,28)(H,30,31)/t19-/m1/s1
• InChIKey: JRGALSGVFNVSMX-LJQANCHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-(2-{[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetamido)-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: (2R)-2-(2-{[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxochromen-7-yl]oxy}acetamido)-4-(methylsulfanyl)butanoic acid

Database IDs

• PubChem SID: 164239837
• PubChem CID: 1556052

CALCULATED PROPERTIES

• Acid pKa: 3.2271655
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 0.2962188
• LogD (pH = 7.4): -0.8925867
• Log P: 2.5479548
• Molar Refractivity: 134.316 cm^3
• Polarizability: 51.681164 Å^3
• Polar Surface Area: 120.39 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds