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

• ChemBase ID: 215778
• Molecular Formular: C23H28N2O8
• Molecular Mass: 460.47702
• Monoisotopic Mass: 460.18456587
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)NCCC(=O)N[C@H](C(=O)O)C
• Canonical SMILES: O=C(COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2)NCCC(=O)N[C@H](C(=O)O)C
• InChI: InChI=1S/C23H28N2O8/c1-12-9-19(28)32-21-14-5-7-23(3,4)33-15(14)10-16(20(12)21)31-11-18(27)24-8-6-17(26)25-13(2)22(29)30/h9-10,13H,5-8,11H2,1-4H3,(H,24,27)(H,25,26)(H,29,30)/t13-/m0/s1
• InChIKey: ISZUWKYAFKGDBK-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271688
• PubChem CID: 16406331

CALCULATED PROPERTIES

• Acid pKa: 3.627255
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.84684545
• LogD (pH = 7.4): -2.3111186
• Log P: 1.0222144
• Molar Refractivity: 116.6095 cm^3
• Polarizability: 45.10221 Å^3
• Polar Surface Area: 140.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds