(2S)-3-methyl-2-{2-[2-({3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)acetamido]acetamido}butanoic acid

• ChemBase ID: 207183
• Molecular Formular: C23H28N2O7
• Molecular Mass: 444.47762
• Monoisotopic Mass: 444.18965125
• SMILES: c12c3c(oc(=O)c1CCCC2)cc(cc3OCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)C
• Canonical SMILES: O=C(COc1cc(C)cc2c1c1CCCCc1c(=O)o2)NCC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C23H28N2O7/c1-12(2)21(22(28)29)25-18(26)10-24-19(27)11-31-16-8-13(3)9-17-20(16)14-6-4-5-7-15(14)23(30)32-17/h8-9,12,21H,4-7,10-11H2,1-3H3,(H,24,27)(H,25,26)(H,28,29)/t21-/m0/s1
• InChIKey: QWMFPOQOALOHMZ-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-methyl-2-{2-[2-({3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)acetamido]acetamido}butanoic acid
• IUPAC Traditional name: (2S)-3-methyl-2-{2-[2-({3-methyl-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)acetamido]acetamido}butanoic acid

Database IDs

• PubChem SID: 164263093
• PubChem CID: 1778307

CALCULATED PROPERTIES

• Acid pKa: 3.5890338
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.07720776
• LogD (pH = 7.4): -1.3636979
• Log P: 1.9831425
• Molar Refractivity: 114.273 cm^3
• Polarizability: 44.38085 Å^3
• Polar Surface Area: 131.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds