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

• ChemBase ID: 216600
• Molecular Formular: C21H25NO7
• Molecular Mass: 403.4257
• Monoisotopic Mass: 403.16310215
• SMILES: c12c(oc(=O)c(c1C)C)c1c(cc2OCC(=O)N[C@H](C(=O)O)C)OC(CC1)(C)C
• Canonical SMILES: O=C(N[C@H](C(=O)O)C)COc1cc2OC(C)(C)CCc2c2c1c(C)c(c(=O)o2)C
• InChI: InChI=1S/C21H25NO7/c1-10-11(2)20(26)28-18-13-6-7-21(4,5)29-14(13)8-15(17(10)18)27-9-16(23)22-12(3)19(24)25/h8,12H,6-7,9H2,1-5H3,(H,22,23)(H,24,25)/t12-/m0/s1
• InChIKey: VTWLOQSUSUMMTA-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272510
• PubChem CID: 8016217

CALCULATED PROPERTIES

• Acid pKa: 2.890108
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.27557027
• LogD (pH = 7.4): -1.2002374
• Log P: 2.2860353
• Molar Refractivity: 103.4637 cm^3
• Polarizability: 40.159145 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds