(2S)-2-[2-({8,8-dimethyl-2-oxo-4-phenyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 219695
• Molecular Formular: C27H29NO7S
• Molecular Mass: 511.58666
• Monoisotopic Mass: 511.16647327
• SMILES: c12c(cc(=O)oc1c1c(cc2OCC(=O)N[C@H](C(=O)O)CCSC)OC(CC1)(C)C)c1ccccc1
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)COc1cc2OC(C)(C)CCc2c2c1c(cc(=O)o2)c1ccccc1
• InChI: InChI=1S/C27H29NO7S/c1-27(2)11-9-17-20(35-27)14-21(33-15-22(29)28-19(26(31)32)10-12-36-3)24-18(13-23(30)34-25(17)24)16-7-5-4-6-8-16/h4-8,13-14,19H,9-12,15H2,1-3H3,(H,28,29)(H,31,32)/t19-/m0/s1
• InChIKey: WURDIOVTQJGRBW-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[2-({8,8-dimethyl-2-oxo-4-phenyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: (2S)-2-[2-({8,8-dimethyl-2-oxo-4-phenyl-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]-4-(methylsulfanyl)butanoic acid

Database IDs

• PubChem SID: 164275605
• PubChem CID: 16409587

CALCULATED PROPERTIES

• Acid pKa: 3.084904
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.2911086
• LogD (pH = 7.4): 0.21211392
• Log P: 3.675717
• Molar Refractivity: 145.466 cm^3
• Polarizability: 52.750282 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds