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

• ChemBase ID: 215896
• Molecular Formular: C21H25NO7S
• Molecular Mass: 435.4907
• Monoisotopic Mass: 435.13517315
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)N[C@H](C(=O)O)CSC
• Canonical SMILES: CSC[C@@H](C(=O)O)NC(=O)COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2
• InChI: InChI=1S/C21H25NO7S/c1-11-7-17(24)28-19-12-5-6-21(2,3)29-14(12)8-15(18(11)19)27-9-16(23)22-13(10-30-4)20(25)26/h7-8,13H,5-6,9-10H2,1-4H3,(H,22,23)(H,25,26)/t13-/m0/s1
• InChIKey: VBSMQFULBREILW-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271806
• PubChem CID: 16406415

CALCULATED PROPERTIES

• Acid pKa: 2.9931781
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.14274354
• LogD (pH = 7.4): -1.1493527
• Log P: 2.326046
• Molar Refractivity: 111.4839 cm^3
• Polarizability: 43.224907 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds