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

• ChemBase ID: 204342
• Molecular Formular: C22H22N2O7
• Molecular Mass: 426.41928
• Monoisotopic Mass: 426.14270105
• SMILES: c1(=O)oc2c(c3c1cccc3)ccc(c2)OCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)c1c2cccc1)NCC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C22H22N2O7/c1-12(2)20(21(27)28)24-18(25)10-23-19(26)11-30-13-7-8-15-14-5-3-4-6-16(14)22(29)31-17(15)9-13/h3-9,12,20H,10-11H2,1-2H3,(H,23,26)(H,24,25)(H,27,28)/t20-/m0/s1
• InChIKey: ZDQSLVLXTKKGPN-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260252
• PubChem CID: 1768464

CALCULATED PROPERTIES

• Acid pKa: 3.5935643
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.41023293
• LogD (pH = 7.4): -1.8539512
• Log P: 1.4913324
• Molar Refractivity: 108.5834 cm^3
• Polarizability: 43.33003 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