(2S)-3-methyl-2-{2-[2-({4-methyl-6-oxo-6H-benzo[c]chromen-3-yl}oxy)acetamido]acetamido}butanoic acid

• ChemBase ID: 205282
• Molecular Formular: C23H24N2O7
• Molecular Mass: 440.44586
• Monoisotopic Mass: 440.15835112
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)cccc3
• Canonical SMILES: O=C(COc1ccc2c(c1C)oc(=O)c1c2cccc1)NCC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C23H24N2O7/c1-12(2)20(22(28)29)25-18(26)10-24-19(27)11-31-17-9-8-15-14-6-4-5-7-16(14)23(30)32-21(15)13(17)3/h4-9,12,20H,10-11H2,1-3H3,(H,24,27)(H,25,26)(H,28,29)/t20-/m0/s1
• InChIKey: IORPODXKAPDURQ-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-methyl-2-{2-[2-({4-methyl-6-oxo-6H-benzo[c]chromen-3-yl}oxy)acetamido]acetamido}butanoic acid
• IUPAC Traditional name: (2S)-3-methyl-2-{2-[2-({4-methyl-6-oxobenzo[c]chromen-3-yl}oxy)acetamido]acetamido}butanoic acid

Database IDs

• PubChem SID: 164261192
• PubChem CID: 1772559

CALCULATED PROPERTIES

• Acid pKa: 3.6079597
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.11707495
• LogD (pH = 7.4): -1.335499
• Log P: 2.0047538
• Molar Refractivity: 113.6246 cm^3
• Polarizability: 45.09111 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