2-{2-[2-({4-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)propanamido]acetamido}acetic acid

• ChemBase ID: 201313
• Molecular Formular: C21H24N2O7
• Molecular Mass: 416.42446
• Monoisotopic Mass: 416.15835112
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OC(C(=O)NCC(=O)NCC(=O)O)C)CCCC3
• Canonical SMILES: O=C(NCC(=O)O)CNC(=O)C(Oc1ccc2c(c1C)oc(=O)c1c2CCCC1)C
• InChI: InChI=1S/C21H24N2O7/c1-11-16(29-12(2)20(27)23-9-17(24)22-10-18(25)26)8-7-14-13-5-3-4-6-15(13)21(28)30-19(11)14/h7-8,12H,3-6,9-10H2,1-2H3,(H,22,24)(H,23,27)(H,25,26)
• InChIKey: SXSUUWATWRQQBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-({4-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)propanamido]acetamido}acetic acid
• IUPAC Traditional name: {2-[2-({4-methyl-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)propanamido]acetamido}acetic acid

Database IDs

• PubChem SID: 164257223
• PubChem CID: 3850838

CALCULATED PROPERTIES

• Acid pKa: 3.4665306
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.92818046
• LogD (pH = 7.4): -2.2894776
• Log P: 1.0956473
• Molar Refractivity: 105.2774 cm^3
• Polarizability: 40.724224 Å^3
• Polar Surface Area: 131.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds