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

• ChemBase ID: 215053
• Molecular Formular: C22H27NO7S
• Molecular Mass: 449.51728
• Monoisotopic Mass: 449.15082321
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)N[C@H](C(=O)O)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2
• InChI: InChI=1S/C22H27NO7S/c1-12-9-18(25)29-20-13-5-7-22(2,3)30-15(13)10-16(19(12)20)28-11-17(24)23-14(21(26)27)6-8-31-4/h9-10,14H,5-8,11H2,1-4H3,(H,23,24)(H,26,27)/t14-/m0/s1
• InChIKey: DSAFWRSZUUPRHU-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270963
• PubChem CID: 16405699

CALCULATED PROPERTIES

• Acid pKa: 3.0888722
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.1609755
• LogD (pH = 7.4): -0.92112947
• Log P: 2.5419133
• Molar Refractivity: 116.1953 cm^3
• Polarizability: 45.054234 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds