2-[2-(3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)acetamido]acetic acid

• ChemBase ID: 199804
• Molecular Formular: C20H20N2O7
• Molecular Mass: 400.382
• Monoisotopic Mass: 400.12705099
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)NCC(=O)NCC(=O)O
• Canonical SMILES: Cc1c(CCC(=O)NCC(=O)NCC(=O)O)c(=O)oc2c1cc1c(C)coc1c2
• InChI: InChI=1S/C20H20N2O7/c1-10-9-28-15-6-16-14(5-13(10)15)11(2)12(20(27)29-16)3-4-17(23)21-7-18(24)22-8-19(25)26/h5-6,9H,3-4,7-8H2,1-2H3,(H,21,23)(H,22,24)(H,25,26)
• InChIKey: YCGNFEPZAFKLKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)acetamido]acetic acid
• IUPAC Traditional name: [2-(3-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamido)acetamido]acetic acid

Database IDs

• PubChem SID: 164255714
• PubChem CID: 1756286

CALCULATED PROPERTIES

• Acid pKa: 3.707104
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.2827704
• LogD (pH = 7.4): -2.7934246
• Log P: 0.5091786
• Molar Refractivity: 100.5444 cm^3
• Polarizability: 39.582546 Å^3
• Polar Surface Area: 134.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds